(9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C18H22O2 — CID 11954027

IUPAC(9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1
InChIKeyNLLMJANWPUQQTA-UBDQQSCGSA-N
MW270.37 g/mol
LogP3.53
Rot. Bonds

About (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11954027) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID11954027
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1
InChIKeyNLLMJANWPUQQTA-UBDQQSCGSA-N
XLogP3.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 11954027) is (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NLLMJANWPUQQTA-UBDQQSCGSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1.
What are the key properties of (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 270.37 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S,14S,17S)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11954027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).