(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol

C21H35NO2 — CID 142094530

IUPAC(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol
SMILESC/C=C1/CCC2C3C(O)[C@H](O)C4C[C@H](N)CCC4(C)C3CCC12C
InChIInChI=1S/C21H35NO2/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h4,13-19,23-24H,5-11,22H2,1-3H3/b12-4-/t13-,14?,15?,16?,17?,18-,19?,20?,21?/m1/s1
InChIKeyHUVVELZUHDOLLN-YITVHTLLSA-N
MW333.52 g/mol
LogP3.24
Rot. Bonds

About (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol

(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol (PubChem CID 142094530) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol.

Molecular Properties

Compound Name(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol
PubChem CID142094530
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol
SMILESC/C=C1/CCC2C3C(O)[C@H](O)C4C[C@H](N)CCC4(C)C3CCC12C
InChIInChI=1S/C21H35NO2/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h4,13-19,23-24H,5-11,22H2,1-3H3/b12-4-/t13-,14?,15?,16?,17?,18-,19?,20?,21?/m1/s1
InChIKeyHUVVELZUHDOLLN-YITVHTLLSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol with MolForge

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Related Compounds

(3R,6R,7R,10R,13S,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;hydrochloride
CID 162314369
(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 159988918
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 6912330
(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134145447
(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
CID 157351276
(3S,6R,10S,13S,17Z)-17-ethylidene-3,6,7,10,13-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 161338233
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134179920
(3R,5S,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18653145
(5R,10S,13S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 54185399
(3R,5R,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68516959

Frequently Asked Questions

What is the IUPAC name of (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol?
The IUPAC name of (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol (CID 142094530) is (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol.
What is the SMILES notation for (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol?
The canonical SMILES for (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol is C/C=C1/CCC2C3C(O)[C@H](O)C4C[C@H](N)CCC4(C)C3CCC12C.
What is the InChIKey of (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol?
The InChIKey is HUVVELZUHDOLLN-YITVHTLLSA-N. The full InChI is InChI=1S/C21H35NO2/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h4,13-19,23-24H,5-11,22H2,1-3H3/b12-4-/t13-,14?,15?,16?,17?,18-,19?,20?,21?/m1/s1.
What are the key properties of (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol?
(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol has a molecular weight of 333.52 g/mol, XLogP of 3.24, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol is sourced from PubChem (CID 142094530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).