(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C37H53BrO2 — CID 164889060

About (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 164889060) has the molecular formula C37H53BrO2 and a molecular weight of 609.73 g/mol. Its IUPAC name is (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 164889060
• Molecular Formula: C37H53BrO2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 608.32
• IUPAC Name: (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C/C(=C/c4ccc(Br)cc4)C(=O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C37H53BrO2/c1-24(2)10-9-19-37(8,40)29-17-20-35(6)28(29)15-16-31-34(5)23-26(22-25-11-13-27(38)14-12-25)32(39)33(3,4)30(34)18-21-36(31,35)7/h10-14,22,28-31,40H,9,15-21,23H2,1-8H3/b26-22-/t28-,29+,30+,31-,34+,35-,36-,37+/m1/s1
• InChIKey: PENWGQXZBPWSBY-PYJFTANISA-N
• XLogP: 10.19
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	10.19
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 (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 164889060) is (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C/C(=C/c4ccc(Br)cc4)C(=O)C(C)(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is PENWGQXZBPWSBY-PYJFTANISA-N. The full InChI is InChI=1S/C37H53BrO2/c1-24(2)10-9-19-37(8,40)29-17-20-35(6)28(29)15-16-31-34(5)23-26(22-25-11-13-27(38)14-12-25)32(39)33(3,4)30(34)18-21-36(31,35)7/h10-14,22,28-31,40H,9,15-21,23H2,1-8H3/b26-22-/t28-,29+,30+,31-,34+,35-,36-,37+/m1/s1.

What are the key properties of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 609.73 g/mol, XLogP of 10.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 164889060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).