(9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol

C19H28O2 — CID 91587336

IUPAC(9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12C=CCCC1CC=C1[C@H]2CC[C@@]2(C)[C@H]1CCC2(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/h4,7,10,13,15-16,20-21H,3,5-6,8-9,11-12H2,1-2H3/t13?,15-,16+,17+,18+/m1/s1
InChIKeyBGPMKFDWMZUUSA-VTPBPRNSSA-N
MW288.43 g/mol
LogP3.80
Rot. Bonds

About (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol

(9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (PubChem CID 91587336) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.

Molecular Properties

Compound Name(9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
PubChem CID91587336
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12C=CCCC1CC=C1[C@H]2CC[C@@]2(C)[C@H]1CCC2(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/h4,7,10,13,15-16,20-21H,3,5-6,8-9,11-12H2,1-2H3/t13?,15-,16+,17+,18+/m1/s1
InChIKeyBGPMKFDWMZUUSA-VTPBPRNSSA-N
XLogP3.80
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 ≤ 53.80
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 (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol with MolForge

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Related Compounds

[(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 69492534
(9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69493041
[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
CID 89002237
(10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69398835
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 67025032
(8S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69398380
(10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 142950810
(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
(3R,5R,9R,10S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10449573
(9R,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69492357
1-cyclohex-3-en-1-ylcyclopropan-1-ol
CID 11240517
(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

Frequently Asked Questions

What is the IUPAC name of (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The IUPAC name of (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (CID 91587336) is (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.
What is the SMILES notation for (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The canonical SMILES for (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is C[C@]12C=CCCC1CC=C1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)O.
What is the InChIKey of (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The InChIKey is BGPMKFDWMZUUSA-VTPBPRNSSA-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/h4,7,10,13,15-16,20-21H,3,5-6,8-9,11-12H2,1-2H3/t13?,15-,16+,17+,18+/m1/s1.
What are the key properties of (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
(9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol has a molecular weight of 288.43 g/mol, XLogP of 3.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is sourced from PubChem (CID 91587336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).