(1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one

C38H54O2 — CID 125031649

About (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one

(1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (PubChem CID 125031649) has the molecular formula C38H54O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
• PubChem CID: 125031649
• Molecular Formula: C38H54O2
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.41
• IUPAC Name: (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/c6ccc(OC)cc6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12
• InChI: InChI=1S/C38H54O2/c1-24(2)28-16-18-35(5)20-21-37(7)29(32(28)35)14-15-31-36(6)23-26(22-25-10-12-27(40-9)13-11-25)33(39)34(3,4)30(36)17-19-38(31,37)8/h10-13,22,28-32H,1,14-21,23H2,2-9H3/b26-22-/t28-,29+,30-,31+,32+,35+,36+,37+,38-/m0/s1
• InChIKey: QHAWWXDLICZWMB-SBBGXDIWSA-N
• XLogP: 9.94
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
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 (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?

The IUPAC name of (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (CID 125031649) is (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.

What is the SMILES notation for (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?

The canonical SMILES for (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/c6ccc(OC)cc6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12.

What is the InChIKey of (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?

The InChIKey is QHAWWXDLICZWMB-SBBGXDIWSA-N. The full InChI is InChI=1S/C38H54O2/c1-24(2)28-16-18-35(5)20-21-37(7)29(32(28)35)14-15-31-36(6)23-26(22-25-10-12-27(40-9)13-11-25)33(39)34(3,4)30(36)17-19-38(31,37)8/h10-13,22,28-32H,1,14-21,23H2,2-9H3/b26-22-/t28-,29+,30-,31+,32+,35+,36+,37+,38-/m0/s1.

What are the key properties of (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?

(1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one has a molecular weight of 542.85 g/mol, XLogP of 9.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is sourced from PubChem (CID 125031649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).