ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C22H34O — CID 143686604

IUPACethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC.Cc1ccc2c(c1)[C@@H](C)C[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C20H28O.C2H6/c1-12-4-5-14-15-8-9-20(3)18(6-7-19(20)21)17(15)11-13(2)16(14)10-12;1-2/h4-5,10,13,15,17-19,21H,6-9,11H2,1-3H3;1-2H3/t13-,15?,17+,18?,19-,20-;/m0./s1
InChIKeyQRXBMYDESXUOGZ-WZXRLNCRSA-N
MW314.51 g/mol
LogP5.80
Rot. Bonds

About ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 143686604) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Nameethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID143686604
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Nameethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC.Cc1ccc2c(c1)[C@@H](C)C[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C20H28O.C2H6/c1-12-4-5-14-15-8-9-20(3)18(6-7-19(20)21)17(15)11-13(2)16(14)10-12;1-2/h4-5,10,13,15,17-19,21H,6-9,11H2,1-3H3;1-2H3/t13-,15?,17+,18?,19-,20-;/m0./s1
InChIKeyQRXBMYDESXUOGZ-WZXRLNCRSA-N
XLogP5.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(6S,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686608
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(6S,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,17-diol
CID 22295750
(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 59725635
O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine
CID 70935115
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
(3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 22295881
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 145492736
(3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149158832

Frequently Asked Questions

What is the IUPAC name of ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 143686604) is ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CC.Cc1ccc2c(c1)[C@@H](C)C[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is QRXBMYDESXUOGZ-WZXRLNCRSA-N. The full InChI is InChI=1S/C20H28O.C2H6/c1-12-4-5-14-15-8-9-20(3)18(6-7-19(20)21)17(15)11-13(2)16(14)10-12;1-2/h4-5,10,13,15,17-19,21H,6-9,11H2,1-3H3;1-2H3/t13-,15?,17+,18?,19-,20-;/m0./s1.
What are the key properties of ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 314.51 g/mol, XLogP of 5.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 143686604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).