(3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C19H28O2 — CID 141086710

IUPAC(3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CC[C@H](O)CC1=C[C@H](O)[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H28O2/c1-18-7-3-4-14(18)17-15(6-8-18)19(2)9-5-13(20)10-12(19)11-16(17)21/h6,11,13-14,16-17,20-21H,3-5,7-10H2,1-2H3/t13-,14-,16-,17-,18-,19-/m0/s1
InChIKeyILCSDEOILYZNHT-YQAXKJAASA-N
MW288.43 g/mol
LogP3.59
Rot. Bonds

About (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 141086710) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID141086710
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CC[C@H](O)CC1=C[C@H](O)[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H28O2/c1-18-7-3-4-14(18)17-15(6-8-18)19(2)9-5-13(20)10-12(19)11-16(17)21/h6,11,13-14,16-17,20-21H,3-5,7-10H2,1-2H3/t13-,14-,16-,17-,18-,19-/m0/s1
InChIKeyILCSDEOILYZNHT-YQAXKJAASA-N
XLogP3.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174882868
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 23599707
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772
(8S,9R,10R,13S,14S)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70622313
(4R)-4-[(3R,7R,8R,10S,12R,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42627237
(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol
CID 158975805
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 141086710) is (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12CC[C@H](O)CC1=C[C@H](O)[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is ILCSDEOILYZNHT-YQAXKJAASA-N. The full InChI is InChI=1S/C19H28O2/c1-18-7-3-4-14(18)17-15(6-8-18)19(2)9-5-13(20)10-12(19)11-16(17)21/h6,11,13-14,16-17,20-21H,3-5,7-10H2,1-2H3/t13-,14-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 288.43 g/mol, XLogP of 3.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 141086710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).