Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-08 00:54:40 UTC |
---|
Updated at | 2022-09-08 00:54:40 UTC |
---|
NP-MRD ID | NP0259144 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 10-(5,6-dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]pentatriaconta-1(35),2(22),5,24,26(30),31,33-heptaen-23-one |
---|
Description | 10-(5,6-Dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]Pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on 10-(5,6-dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]Pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one. |
---|
Structure | CC(C)C(C)C=CC(C)C1CCC2C3=CC4OC5=C(NC44CC(O)CCC4(C)C3CCC12C)C(=O)C1=C2C(C=CC(O)=C52)=C2OC(C)C(C)(C)C2=C1O InChI=1S/C46H59NO6/c1-22(2)23(3)10-11-24(4)29-13-14-30-28-20-33-46(21-26(48)16-19-45(46,9)31(28)17-18-44(29,30)8)47-38-40(51)36-34-27(12-15-32(49)35(34)42(38)53-33)41-37(39(36)50)43(6,7)25(5)52-41/h10-12,15,20,22-26,29-31,33,47-50H,13-14,16-19,21H2,1-9H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C46H59NO6 |
---|
Average Mass | 721.9790 Da |
---|
Monoisotopic Mass | 721.43424 Da |
---|
IUPAC Name | 10-(5,6-dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0^{2,22}.0^{4,20}.0^{6,14}.0^{7,11}.0^{15,20}.0^{26,30}.0^{31,35}]pentatriaconta-1(34),2(22),5,24(35),25,30,32-heptaen-23-one |
---|
Traditional Name | 10-(5,6-dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.0^{2,22}.0^{4,20}.0^{6,14}.0^{7,11}.0^{15,20}.0^{26,30}.0^{31,35}]pentatriaconta-1(34),2(22),5,24(35),25,30,32-heptaen-23-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)C(C)C=CC(C)C1CCC2C3=CC4OC5=C(NC44CC(O)CCC4(C)C3CCC12C)C(=O)C1=C2C(C=CC(O)=C52)=C2OC(C)C(C)(C)C2=C1O |
---|
InChI Identifier | InChI=1S/C46H59NO6/c1-22(2)23(3)10-11-24(4)29-13-14-30-28-20-33-46(21-26(48)16-19-45(46,9)31(28)17-18-44(29,30)8)47-38-40(51)36-34-27(12-15-32(49)35(34)42(38)53-33)41-37(39(36)50)43(6,7)25(5)52-41/h10-12,15,20,22-26,29-31,33,47-50H,13-14,16-19,21H2,1-9H3 |
---|
InChI Key | NALFSKQMZPEEDM-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Ergostane steroids |
---|
Direct Parent | Ergostane steroids |
---|
Alternative Parents | |
---|
Substituents | - Ergostane-skeleton
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Phenoxazine
- Phenalen-1-one
- Phenalen
- Naphthofuran
- 1-naphthol
- 2-naphthol
- Naphthalene
- Coumaran
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Vinylogous ester
- Vinylogous acid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Polyol
- Ether
- Enamine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|