(17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C27H30Cl2O4S — CID 158234282

IUPAC(17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H30Cl2O4S/c1-25-9-7-17(30)11-15(25)3-5-18-19-8-10-27(33,26(19,2)13-21(31)24(18)25)23(32)14-34-22-6-4-16(28)12-20(22)29/h4,6-7,9,11-12,18-19,21,24,31,33H,3,5,8,10,13-14H2,1-2H3/t18?,19?,21?,24?,25?,26?,27-/m0/s1
InChIKeyWIDNYVMJCRQSQX-YIPXTGCNSA-N
MW521.51 g/mol
LogP5.66
Rot. Bonds4

About (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 158234282) has the molecular formula C27H30Cl2O4S and a molecular weight of 521.51 g/mol. Its IUPAC name is (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID158234282
Molecular FormulaC27H30Cl2O4S
Molecular Weight521.51 g/mol
Exact Mass520.12
IUPAC Name(17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H30Cl2O4S/c1-25-9-7-17(30)11-15(25)3-5-18-19-8-10-27(33,26(19,2)13-21(31)24(18)25)23(32)14-34-22-6-4-16(28)12-20(22)29/h4,6-7,9,11-12,18-19,21,24,31,33H,3,5,8,10,13-14H2,1-2H3/t18?,19?,21?,24?,25?,26?,27-/m0/s1
InChIKeyWIDNYVMJCRQSQX-YIPXTGCNSA-N
XLogP5.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 158234282) is (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccc(Cl)cc1Cl.
What is the InChIKey of (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is WIDNYVMJCRQSQX-YIPXTGCNSA-N. The full InChI is InChI=1S/C27H30Cl2O4S/c1-25-9-7-17(30)11-15(25)3-5-18-19-8-10-27(33,26(19,2)13-21(31)24(18)25)23(32)14-34-22-6-4-16(28)12-20(22)29/h4,6-7,9,11-12,18-19,21,24,31,33H,3,5,8,10,13-14H2,1-2H3/t18?,19?,21?,24?,25?,26?,27-/m0/s1.
What are the key properties of (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 521.51 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 158234282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).