(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one

C19H28O3 — CID 67107220

IUPAC(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC(O)(O)[C@]3(C)[C@H]1C(=O)C2
InChIInChI=1S/C19H28O3/c1-17-9-4-6-14(17)13-8-7-12-5-3-10-19(21,22)18(12,2)16(13)15(20)11-17/h7,13-14,16,21-22H,3-6,8-11H2,1-2H3/t13-,14-,16+,17-,18-/m0/s1
InChIKeyQSAZWEDAVBGVOX-ABJHKEKUSA-N
MW304.43 g/mol
LogP3.20
Rot. Bonds

About (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one

(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one (PubChem CID 67107220) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one
PubChem CID67107220
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC(O)(O)[C@]3(C)[C@H]1C(=O)C2
InChIInChI=1S/C19H28O3/c1-17-9-4-6-14(17)13-8-7-12-5-3-10-19(21,22)18(12,2)16(13)15(20)11-17/h7,13-14,16,21-22H,3-6,8-11H2,1-2H3/t13-,14-,16+,17-,18-/m0/s1
InChIKeyQSAZWEDAVBGVOX-ABJHKEKUSA-N
XLogP3.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.20
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 (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one (CID 67107220) is (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one is C[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC(O)(O)[C@]3(C)[C@H]1C(=O)C2.
What is the InChIKey of (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one?
The InChIKey is QSAZWEDAVBGVOX-ABJHKEKUSA-N. The full InChI is InChI=1S/C19H28O3/c1-17-9-4-6-14(17)13-8-7-12-5-3-10-19(21,22)18(12,2)16(13)15(20)11-17/h7,13-14,16,21-22H,3-6,8-11H2,1-2H3/t13-,14-,16+,17-,18-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one?
(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one has a molecular weight of 304.43 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 67107220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).