(9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol

C23H34O3 — CID 161157791

IUPAC(9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol
SMILESC=C(C)C(O)O.C[C@]12CC[C@H]3C(=C1C=CC2=O)CCC1CCCC[C@@]13C
InChIInChI=1S/C19H26O.C4H8O2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18;1-3(2)4(5)6/h8-9,13,16H,3-7,10-12H2,1-2H3;4-6H,1H2,2H3/t13?,16-,18-,19-;/m0./s1
InChIKeyUPNGRBLIDYLAJW-BOFICLDNSA-N
MW358.52 g/mol
LogP4.70
Rot. Bonds1

About (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol

(9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol (PubChem CID 161157791) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol.

Molecular Properties

Compound Name(9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol
PubChem CID161157791
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol
SMILESC=C(C)C(O)O.C[C@]12CC[C@H]3C(=C1C=CC2=O)CCC1CCCC[C@@]13C
InChIInChI=1S/C19H26O.C4H8O2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18;1-3(2)4(5)6/h8-9,13,16H,3-7,10-12H2,1-2H3;4-6H,1H2,2H3/t13?,16-,18-,19-;/m0./s1
InChIKeyUPNGRBLIDYLAJW-BOFICLDNSA-N
XLogP4.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol with MolForge

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Related Compounds

(5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 86736983
(4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 22296403
(4R)-4-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 18652176
(3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol
CID 141282586
7a-methyl-1-oxo-6,7-dihydro-5H-indene-4-carbaldehyde
CID 11217550
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
CID 154722372
(9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 56924130
(5R,9R,10S,13S)-10,13-dimethyl-2,4,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 169433593
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125027877
2-cycloheptyl-2-methylcycloheptan-1-amine
CID 160840107
(4aS,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-1,2,3,4,4a,5,6,6a,7,9,10,10a,11,11a-tetradecahydrocyclopenta[b]phenanthren-8-one
CID 122676879
(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67830284

Frequently Asked Questions

What is the IUPAC name of (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol?
The IUPAC name of (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol (CID 161157791) is (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol.
What is the SMILES notation for (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol?
The canonical SMILES for (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol is C=C(C)C(O)O.C[C@]12CC[C@H]3C(=C1C=CC2=O)CCC1CCCC[C@@]13C.
What is the InChIKey of (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol?
The InChIKey is UPNGRBLIDYLAJW-BOFICLDNSA-N. The full InChI is InChI=1S/C19H26O.C4H8O2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18;1-3(2)4(5)6/h8-9,13,16H,3-7,10-12H2,1-2H3;4-6H,1H2,2H3/t13?,16-,18-,19-;/m0./s1.
What are the key properties of (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol?
(9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol has a molecular weight of 358.52 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol is sourced from PubChem (CID 161157791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).