(1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C33H46F2N2O2 — CID 89064812

About (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 89064812) has the molecular formula C33H46F2N2O2 and a molecular weight of 540.74 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 89064812
• Molecular Formula: C33H46F2N2O2
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.35
• IUPAC Name: (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)C1CC[C@]2(C(=O)NCC(F)F)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C33H46F2N2O2/c1-19(2)21-10-13-33(28(39)37-18-25(34)35)15-14-31(6)22(26(21)33)8-9-24-30(5)16-20(17-36)27(38)29(3,4)23(30)11-12-32(24,31)7/h16,21-26H,1,8-15,18H2,2-7H3,(H,37,39)/t21?,22?,23?,24-,26?,30+,31-,32-,33+/m1/s1
• InChIKey: VPRSSZMGHOPCRZ-WQXXAXHZSA-N
• XLogP: 7.26
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 89064812) is (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is C=C(C)C1CC[C@]2(C(=O)NCC(F)F)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is VPRSSZMGHOPCRZ-WQXXAXHZSA-N. The full InChI is InChI=1S/C33H46F2N2O2/c1-19(2)21-10-13-33(28(39)37-18-25(34)35)15-14-31(6)22(26(21)33)8-9-24-30(5)16-20(17-36)27(38)29(3,4)23(30)11-12-32(24,31)7/h16,21-26H,1,8-15,18H2,2-7H3,(H,37,39)/t21?,22?,23?,24-,26?,30+,31-,32-,33+/m1/s1.

What are the key properties of (1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

(1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 540.74 g/mol, XLogP of 7.26, 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)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 89064812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).