(3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C20H32O2 — CID 11738269

IUPAC(3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C20H32O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h4,14-18,21-22H,3,5-12H2,1-2H3/t14-,15?,16?,17?,18-,19-,20-/m0/s1
InChIKeyKXSSYAVCFIIHEF-BHZMNEKRSA-N
MW304.47 g/mol
LogP4.06
Rot. Bonds1

About (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11738269) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID11738269
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C20H32O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h4,14-18,21-22H,3,5-12H2,1-2H3/t14-,15?,16?,17?,18-,19-,20-/m0/s1
InChIKeyKXSSYAVCFIIHEF-BHZMNEKRSA-N
XLogP4.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 11738269) is (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KXSSYAVCFIIHEF-BHZMNEKRSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h4,14-18,21-22H,3,5-12H2,1-2H3/t14-,15?,16?,17?,18-,19-,20-/m0/s1.
What are the key properties of (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 304.47 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11738269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).