(1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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

C38H52O4 — CID 171157813

About (1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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 171157813) has the molecular formula C38H52O4 and a molecular weight of 572.83 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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: 171157813
• Molecular Formula: C38H52O4
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.39
• IUPAC Name: (1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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)C1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=Cc6ccccc6OC)C(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C38H52O4/c1-23(2)26-15-18-38(33(40)41)20-19-36(6)27(31(26)38)13-14-30-35(5)22-25(21-24-11-9-10-12-28(24)42-8)32(39)34(3,4)29(35)16-17-37(30,36)7/h9-12,21,26-27,29-31H,1,13-20,22H2,2-8H3,(H,40,41)/t26?,27-,29?,30-,31?,35+,36-,37-,38+/m1/s1
• InChIKey: QWQHLLFAUQXEKW-NXLWDQFWSA-N
• XLogP: 9.00
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
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 (1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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 171157813) is (1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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)C1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=Cc6ccccc6OC)C(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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 QWQHLLFAUQXEKW-NXLWDQFWSA-N. The full InChI is InChI=1S/C38H52O4/c1-23(2)26-15-18-38(33(40)41)20-19-36(6)27(31(26)38)13-14-30-35(5)22-25(21-24-11-9-10-12-28(24)42-8)32(39)34(3,4)29(35)16-17-37(30,36)7/h9-12,21,26-27,29-31H,1,13-20,22H2,2-8H3,(H,40,41)/t26?,27-,29?,30-,31?,35+,36-,37-,38+/m1/s1.

What are the key properties of (1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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 572.83 g/mol, XLogP of 9.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,11aR,11bR,13aR)-10-[(2-methoxyphenyl)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 171157813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).