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

C26H30Cl2O2 — CID 124769496

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

(3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 124769496) has the molecular formula C26H30Cl2O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 124769496
• Molecular Formula: C26H30Cl2O2
• Molecular Weight: 445.43 g/mol
• Exact Mass: 444.16
• IUPAC Name: (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)C(=O)/C(=C/c3cccc(Cl)c3Cl)C[C@H]12
• InChI: InChI=1S/C26H30Cl2O2/c1-25-10-8-18(29)14-17(25)6-7-19-20(25)9-11-26(2)21(19)13-16(24(26)30)12-15-4-3-5-22(27)23(15)28/h3-6,12,18-21,29H,7-11,13-14H2,1-2H3/b16-12+/t18-,19-,20+,21+,25-,26-/m0/s1
• InChIKey: YGBQOUNQDOEMKJ-NDKAXUMMSA-N
• XLogP: 6.88
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.43
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 124769496) is (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)C(=O)/C(=C/c3cccc(Cl)c3Cl)C[C@H]12.

What is the InChIKey of (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is YGBQOUNQDOEMKJ-NDKAXUMMSA-N. The full InChI is InChI=1S/C26H30Cl2O2/c1-25-10-8-18(29)14-17(25)6-7-19-20(25)9-11-26(2)21(19)13-16(24(26)30)12-15-4-3-5-22(27)23(15)28/h3-6,12,18-21,29H,7-11,13-14H2,1-2H3/b16-12+/t18-,19-,20+,21+,25-,26-/m0/s1.

What are the key properties of (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

(3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 445.43 g/mol, XLogP of 6.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 124769496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).