(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol

C19H28O2 — CID 69397999

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12C=CCCC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1C=CC2(O)O
InChIInChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h4,9-10,12-16,20-21H,3,5-8,11H2,1-2H3/t13?,14-,15-,16+,17+,18+/m1/s1
InChIKeyLVNJWDUUFXEVAW-BHSGIXCHSA-N
MW288.43 g/mol
LogP3.65
Rot. Bonds

About (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol

(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol (PubChem CID 69397999) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol
PubChem CID69397999
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12C=CCCC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1C=CC2(O)O
InChIInChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h4,9-10,12-16,20-21H,3,5-8,11H2,1-2H3/t13?,14-,15-,16+,17+,18+/m1/s1
InChIKeyLVNJWDUUFXEVAW-BHSGIXCHSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-amine
CID 57267897
(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67784747
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70600906
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethane-1,1-diol
CID 175365913
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 57029631
(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene
CID 21116896
(5R,8R,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
CID 69397998
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 91068731
(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 70626491
(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
CID 99571098
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57066663
2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole
CID 68933676

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol (CID 69397999) is (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol is C[C@]12C=CCCC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1C=CC2(O)O.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The InChIKey is LVNJWDUUFXEVAW-BHSGIXCHSA-N. The full InChI is InChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h4,9-10,12-16,20-21H,3,5-8,11H2,1-2H3/t13?,14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol has a molecular weight of 288.43 g/mol, XLogP of 3.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol is sourced from PubChem (CID 69397999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).