(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol

C19H28O2 — CID 67025032

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12C=CCCC1=CC[C@@H]1[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/h4,6,10,14-16,20-21H,3,5,7-9,11-12H2,1-2H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyCTVRGUUAPUCZGF-ZBRFXRBCSA-N
MW288.43 g/mol
LogP3.80
Rot. Bonds

About (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol

(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (PubChem CID 67025032) 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-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
PubChem CID67025032
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12C=CCCC1=CC[C@@H]1[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/h4,6,10,14-16,20-21H,3,5,7-9,11-12H2,1-2H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyCTVRGUUAPUCZGF-ZBRFXRBCSA-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'}

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Related Compounds

(8R,9R,10R,13S,14S)-7-amino-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69397744
[(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol
CID 69398822
[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol
CID 69398815
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
CID 89002233
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 54011091
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 66920209
15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene
CID 165145112
(8S,9S,10R,11S,13S,14S,17R)-17-ethyl-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 54045282
(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 141124295
(8R,9R,10R,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359505
(8R,9S,10R,13S,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359504

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The IUPAC name of (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) is (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is C[C@]12C=CCCC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)O.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The InChIKey is CTVRGUUAPUCZGF-ZBRFXRBCSA-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/h4,6,10,14-16,20-21H,3,5,7-9,11-12H2,1-2H3/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-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 (8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is sourced from PubChem (CID 67025032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).