(1R,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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

C35H48O4 — CID 171153665

About (1R,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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 171153665) has the molecular formula C35H48O4 and a molecular weight of 532.77 g/mol. Its IUPAC name is (1R,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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: 171153665
• Molecular Formula: C35H48O4
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.36
• IUPAC Name: (1R,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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)C1CCC2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC(=Cc6ccco6)C(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C35H48O4/c1-21(2)24-12-15-35(30(37)38)17-16-33(6)25(28(24)35)10-11-27-32(5)20-22(19-23-9-8-18-39-23)29(36)31(3,4)26(32)13-14-34(27,33)7/h8-9,18-19,24-28H,1,10-17,20H2,2-7H3,(H,37,38)/t24?,25?,26?,27?,28?,32-,33+,34+,35?/m0/s1
• InChIKey: OAZAZBRWAMEGCZ-PYHNOGTHSA-N
• XLogP: 8.58
• TPSA: 67.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	8.58
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,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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 171153665) is (1R,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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)C1CCC2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC(=Cc6ccco6)C(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1R,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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 OAZAZBRWAMEGCZ-PYHNOGTHSA-N. The full InChI is InChI=1S/C35H48O4/c1-21(2)24-12-15-35(30(37)38)17-16-33(6)25(28(24)35)10-11-27-32(5)20-22(19-23-9-8-18-39-23)29(36)31(3,4)26(32)13-14-34(27,33)7/h8-9,18-19,24-28H,1,10-17,20H2,2-7H3,(H,37,38)/t24?,25?,26?,27?,28?,32-,33+,34+,35?/m0/s1.

What are the key properties of (1R,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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 532.77 g/mol, XLogP of 8.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5aR,5bR,11aR)-10-(furan-2-ylmethylidene)-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 171153665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).