(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C19H30O2 — CID 175859074

IUPAC(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@@]12C=CC[C@H]1[C@@H]1C(O)CC3CC(O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O2/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/h3,7,12-17,20-21H,4-6,8-11H2,1-2H3/t12?,13?,14-,15-,16?,17-,18-,19-/m0/s1
InChIKeyLCRJLGSOGZLZPE-RNJGBNSYSA-N
MW290.45 g/mol
LogP3.53
Rot. Bonds

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

(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 175859074) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID175859074
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@@]12C=CC[C@H]1[C@@H]1C(O)CC3CC(O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O2/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/h3,7,12-17,20-21H,4-6,8-11H2,1-2H3/t12?,13?,14-,15-,16?,17-,18-,19-/m0/s1
InChIKeyLCRJLGSOGZLZPE-RNJGBNSYSA-N
XLogP3.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(3S,5S,10S,13S,16R,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 158987058
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 174396751
(3R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 139309452
(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(3R,5R,7S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-16-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 57386176
(3S,5S,7S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87752246
methyl 3-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 130196937
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
(3R,17R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 59305823
(3R,5S,7R,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;hydroxymethanone;yttrium
CID 153399236
(3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 166684324

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 175859074) is (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C[C@@]12C=CC[C@H]1[C@@H]1C(O)CC3CC(O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is LCRJLGSOGZLZPE-RNJGBNSYSA-N. The full InChI is InChI=1S/C19H30O2/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/h3,7,12-17,20-21H,4-6,8-11H2,1-2H3/t12?,13?,14-,15-,16?,17-,18-,19-/m0/s1.
What are the key properties of (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 290.45 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 175859074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).