(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-carbonitrile

C35H47NO2 — CID 162534240

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-carbonitrile

(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-carbonitrile (PubChem CID 162534240) has the molecular formula C35H47NO2 and a molecular weight of 513.77 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-carbonitrile.

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-carbonitrile
• PubChem CID: 162534240
• Molecular Formula: C35H47NO2
• Molecular Weight: 513.77 g/mol
• Exact Mass: 513.36
• 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-carbonitrile
• SMILES: C=C(C)[C@@H]1CC[C@]2(C#N)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/C35H47NO2/c1-22(2)25-12-15-35(21-36)17-16-33(6)26(29(25)35)10-11-28-32(5)20-23(19-24-9-8-18-38-24)30(37)31(3,4)27(32)13-14-34(28,33)7/h8-9,18-19,25-29H,1,10-17,20H2,2-7H3/b23-19-/t25-,26+,27-,28+,29+,32-,33+,34+,35+/m0/s1
• InChIKey: HTSAHJQREVXYED-SWPZJBQQSA-N
• XLogP: 9.02
• TPSA: 54.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.77
LogP ≤ 5	9.02
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 (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-carbonitrile?

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-carbonitrile (CID 162534240) 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-carbonitrile.

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-carbonitrile?

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-carbonitrile is C=C(C)[C@@H]1CC[C@]2(C#N)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-carbonitrile?

The InChIKey is HTSAHJQREVXYED-SWPZJBQQSA-N. The full InChI is InChI=1S/C35H47NO2/c1-22(2)25-12-15-35(21-36)17-16-33(6)26(29(25)35)10-11-28-32(5)20-23(19-24-9-8-18-38-24)30(37)31(3,4)27(32)13-14-34(28,33)7/h8-9,18-19,25-29H,1,10-17,20H2,2-7H3/b23-19-/t25-,26+,27-,28+,29+,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-carbonitrile?

(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-carbonitrile has a molecular weight of 513.77 g/mol, XLogP of 9.02, 2 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 162534240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).