(11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C33H35Cl2NO3 — CID 118312039

IUPAC(11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OCc4ccc(Cl)c(Cl)c4)cc3)C[C@@]21C
InChIInChI=1S/C33H35Cl2NO3/c1-32-17-27(22-6-3-20(4-7-22)18-36-39-19-21-5-12-29(34)30(35)15-21)31-25-11-9-24(37)16-23(25)8-10-26(31)28(32)13-14-33(32,2)38/h3-7,12,15-16,18,26-28,38H,8-11,13-14,17,19H2,1-2H3/b36-18+/t26?,27-,28?,32+,33?/m1/s1
InChIKeyXFEPOUFODBRJDV-VUMIMUKISA-N
MW564.55 g/mol
LogP8.19
Rot. Bonds5

About (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 118312039) has the molecular formula C33H35Cl2NO3 and a molecular weight of 564.55 g/mol. Its IUPAC name is (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID118312039
Molecular FormulaC33H35Cl2NO3
Molecular Weight564.55 g/mol
Exact Mass563.20
IUPAC Name(11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OCc4ccc(Cl)c(Cl)c4)cc3)C[C@@]21C
InChIInChI=1S/C33H35Cl2NO3/c1-32-17-27(22-6-3-20(4-7-22)18-36-39-19-21-5-12-29(34)30(35)15-21)31-25-11-9-24(37)16-23(25)8-10-26(31)28(32)13-14-33(32,2)38/h3-7,12,15-16,18,26-28,38H,8-11,13-14,17,19H2,1-2H3/b36-18+/t26?,27-,28?,32+,33?/m1/s1
InChIKeyXFEPOUFODBRJDV-VUMIMUKISA-N
XLogP8.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 118312039) is (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/OCc4ccc(Cl)c(Cl)c4)cc3)C[C@@]21C.
What is the InChIKey of (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XFEPOUFODBRJDV-VUMIMUKISA-N. The full InChI is InChI=1S/C33H35Cl2NO3/c1-32-17-27(22-6-3-20(4-7-22)18-36-39-19-21-5-12-29(34)30(35)15-21)31-25-11-9-24(37)16-23(25)8-10-26(31)28(32)13-14-33(32,2)38/h3-7,12,15-16,18,26-28,38H,8-11,13-14,17,19H2,1-2H3/b36-18+/t26?,27-,28?,32+,33?/m1/s1.
What are the key properties of (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 564.55 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S)-11-[4-[(E)-(3,4-dichlorophenyl)methoxyiminomethyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118312039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).