methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C38H51BrO3 — CID 124904292

About methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 124904292) has the molecular formula C38H51BrO3 and a molecular weight of 635.73 g/mol. Its IUPAC name is methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 124904292
• Molecular Formula: C38H51BrO3
• Molecular Weight: 635.73 g/mol
• Exact Mass: 634.30
• IUPAC Name: methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc(Br)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C38H51BrO3/c1-23(2)27-15-18-38(33(41)42-8)20-19-36(6)28(31(27)38)13-14-30-35(5)22-25(21-24-9-11-26(39)12-10-24)32(40)34(3,4)29(35)16-17-37(30,36)7/h9-12,21,27-31H,1,13-20,22H2,2-8H3/b25-21+/t27-,28+,29-,30+,31-,35-,36+,37+,38-/m0/s1
• InChIKey: NKSQQJAYNSNXJQ-JWBLSVBBSA-N
• XLogP: 9.84
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 124904292) is methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc(Br)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is NKSQQJAYNSNXJQ-JWBLSVBBSA-N. The full InChI is InChI=1S/C38H51BrO3/c1-23(2)27-15-18-38(33(41)42-8)20-19-36(6)28(31(27)38)13-14-30-35(5)22-25(21-24-9-11-26(39)12-10-24)32(40)34(3,4)29(35)16-17-37(30,36)7/h9-12,21,27-31H,1,13-20,22H2,2-8H3/b25-21+/t27-,28+,29-,30+,31-,35-,36+,37+,38-/m0/s1.

What are the key properties of methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 635.73 g/mol, XLogP of 9.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 124904292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).