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

C21H34O2 — CID 154104985

IUPAC(8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=CC1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H34O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,14-18,22-23H,1,5-13H2,2-3H3/t14?,15?,16-,17+,18+,19+,20+,21?/m1/s1
InChIKeyVFHDKUZLECTSQR-ZPGLMFAPSA-N
MW318.50 g/mol
LogP4.31
Rot. Bonds1

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

(8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 154104985) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID154104985
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=CC1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H34O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,14-18,22-23H,1,5-13H2,2-3H3/t14?,15?,16-,17+,18+,19+,20+,21?/m1/s1
InChIKeyVFHDKUZLECTSQR-ZPGLMFAPSA-N
XLogP4.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(3S,5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-prop-2-enyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868106
(3S,5R,8R,9R,10S,13S,14R,16S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 131700655
(8R,9R,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66707905
(3R,5S,8R,9S,10S,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868790
(3R,5R,8R,9S,10S,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124916808
(3S,5S,8R,9S,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6452573
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87879839
(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87761520
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 154104985) is (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is C=CC1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is VFHDKUZLECTSQR-ZPGLMFAPSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,14-18,22-23H,1,5-13H2,2-3H3/t14?,15?,16-,17+,18+,19+,20+,21?/m1/s1.
What are the key properties of (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 318.50 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 154104985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).