(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

C19H28O2 — CID 69397998

IUPAC(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
SMILESC[C@@]12CC=C[C@H]1[C@@H]1CC[C@@H]3CC(O)(O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H28O2/c1-17-8-3-4-15(17)14-6-5-13-12-19(20,21)11-10-18(13,2)16(14)7-9-17/h3-4,10-11,13-16,20-21H,5-9,12H2,1-2H3/t13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyYMYOTLORTIWOES-PXOUGSPUSA-N
MW288.43 g/mol
LogP3.65
Rot. Bonds

About (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

(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 (PubChem CID 69397998) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69397998
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(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
SMILESC[C@@]12CC=C[C@H]1[C@@H]1CC[C@@H]3CC(O)(O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H28O2/c1-17-8-3-4-15(17)14-6-5-13-12-19(20,21)11-10-18(13,2)16(14)7-9-17/h3-4,10-11,13-16,20-21H,5-9,12H2,1-2H3/t13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyYMYOTLORTIWOES-PXOUGSPUSA-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'}

Analyze (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 with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol
CID 102270589
(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
(8S,9S,10S,13R,14S,16R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 54260042
(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708228
(1R,5S)-5-methylbicyclo[3.2.0]hept-2-ene
CID 141236422
(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
(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene
CID 22845114
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(1S,8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 154189774
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708542
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one
CID 154164000

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC=C[C@H]1[C@@H]1CC[C@@H]3CC(O)(O)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (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?
The InChIKey is YMYOTLORTIWOES-PXOUGSPUSA-N. The full InChI is InChI=1S/C19H28O2/c1-17-8-3-4-15(17)14-6-5-13-12-19(20,21)11-10-18(13,2)16(14)7-9-17/h3-4,10-11,13-16,20-21H,5-9,12H2,1-2H3/t13-,14+,15+,16+,17+,18+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 69397998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).