(10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C27H32O4 — CID 91575372

IUPAC(10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)CC1=CCC1C2=CC[C@@]2(C)C1C[C@@H](c1ccccc1)[C@]2(O)C(=O)CO
InChIInChI=1S/C27H32O4/c1-25-12-10-19(29)14-18(25)8-9-20-21(25)11-13-26(2)23(20)15-22(17-6-4-3-5-7-17)27(26,31)24(30)16-28/h3-8,11,20,22-23,28,31H,9-10,12-16H2,1-2H3/t20?,22-,23?,25-,26-,27-/m0/s1
InChIKeyZKIKGXLQEYZFLB-URONPTQJSA-N
MW420.55 g/mol
LogP4.12
Rot. Bonds3

About (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91575372) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID91575372
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name(10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)CC1=CCC1C2=CC[C@@]2(C)C1C[C@@H](c1ccccc1)[C@]2(O)C(=O)CO
InChIInChI=1S/C27H32O4/c1-25-12-10-19(29)14-18(25)8-9-20-21(25)11-13-26(2)23(20)15-22(17-6-4-3-5-7-17)27(26,31)24(30)16-28/h3-8,11,20,22-23,28,31H,9-10,12-16H2,1-2H3/t20?,22-,23?,25-,26-,27-/m0/s1
InChIKeyZKIKGXLQEYZFLB-URONPTQJSA-N
XLogP4.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91575372) is (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)CC1=CCC1C2=CC[C@@]2(C)C1C[C@@H](c1ccccc1)[C@]2(O)C(=O)CO.
What is the InChIKey of (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZKIKGXLQEYZFLB-URONPTQJSA-N. The full InChI is InChI=1S/C27H32O4/c1-25-12-10-19(29)14-18(25)8-9-20-21(25)11-13-26(2)23(20)15-22(17-6-4-3-5-7-17)27(26,31)24(30)16-28/h3-8,11,20,22-23,28,31H,9-10,12-16H2,1-2H3/t20?,22-,23?,25-,26-,27-/m0/s1.
What are the key properties of (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 420.55 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91575372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).