(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide

C35H49NO3 — CID 166625193

About (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide

(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide (PubChem CID 166625193) has the molecular formula C35H49NO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide
• PubChem CID: 166625193
• Molecular Formula: C35H49NO3
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.37
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccco6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H49NO3/c1-21(2)24-12-15-35(30(36)38)17-16-33(6)25(28(24)35)10-11-27-32(5)20-22(19-23-9-8-18-39-23)29(37)31(3,4)26(32)13-14-34(27,33)7/h8-9,18-19,24-28H,1,10-17,20H2,2-7H3,(H2,36,38)/b22-19-/t24-,25+,26-,27+,28+,32-,33+,34+,35-/m0/s1
• InChIKey: XLNOZKKLYCJSRF-CQTKSQLLSA-N
• XLogP: 7.98
• TPSA: 73.30 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	531.78
LogP ≤ 5	7.98
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,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide (CID 166625193) is (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccco6)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,13bR)-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-carboxamide?

The InChIKey is XLNOZKKLYCJSRF-CQTKSQLLSA-N. The full InChI is InChI=1S/C35H49NO3/c1-21(2)24-12-15-35(30(36)38)17-16-33(6)25(28(24)35)10-11-27-32(5)20-22(19-23-9-8-18-39-23)29(37)31(3,4)26(32)13-14-34(27,33)7/h8-9,18-19,24-28H,1,10-17,20H2,2-7H3,(H2,36,38)/b22-19-/t24-,25+,26-,27+,28+,32-,33+,34+,35-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide?

(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide has a molecular weight of 531.78 g/mol, XLogP of 7.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-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-carboxamide is sourced from PubChem (CID 166625193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).