(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid

C37H49IO3 — CID 124507166

About (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid

(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid (PubChem CID 124507166) has the molecular formula C37H49IO3 and a molecular weight of 668.70 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid
• PubChem CID: 124507166
• Molecular Formula: C37H49IO3
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.27
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6cccc(I)c6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C37H49IO3/c1-22(2)26-13-16-37(32(40)41)18-17-35(6)27(30(26)37)11-12-29-34(5)21-24(19-23-9-8-10-25(38)20-23)31(39)33(3,4)28(34)14-15-36(29,35)7/h8-10,19-20,26-30H,1,11-18,21H2,2-7H3,(H,40,41)/b24-19-/t26-,27+,28-,29+,30-,34-,35+,36+,37-/m0/s1
• InChIKey: MTEVWUWWYBUXPF-AHFYBFPWSA-N
• XLogP: 9.60
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid (CID 124507166) is (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6cccc(I)c6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid?

The InChIKey is MTEVWUWWYBUXPF-AHFYBFPWSA-N. The full InChI is InChI=1S/C37H49IO3/c1-22(2)26-13-16-37(32(40)41)18-17-35(6)27(30(26)37)11-12-29-34(5)21-24(19-23-9-8-10-25(38)20-23)31(39)33(3,4)28(34)14-15-36(29,35)7/h8-10,19-20,26-30H,1,11-18,21H2,2-7H3,(H,40,41)/b24-19-/t26-,27+,28-,29+,30-,34-,35+,36+,37-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid has a molecular weight of 668.70 g/mol, XLogP of 9.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-10-[(3-iodophenyl)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-carboxylic acid is sourced from PubChem (CID 124507166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).