(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile

C32H45NO2 — CID 89429211

About (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile

(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile (PubChem CID 89429211) has the molecular formula C32H45NO2 and a molecular weight of 475.72 g/mol. Its IUPAC name is (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile.

Molecular Properties

• Compound Name: (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
• PubChem CID: 89429211
• Molecular Formula: C32H45NO2
• Molecular Weight: 475.72 g/mol
• Exact Mass: 475.35
• IUPAC Name: (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
• SMILES: C=C[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C32H45NO2/c1-9-32-14-12-27(2,3)18-21(32)25-22(34)16-24-29(6)17-20(19-33)26(35)28(4,5)23(29)10-11-30(24,7)31(25,8)13-15-32/h9,17,21,23-25H,1,10-16,18H2,2-8H3/t21?,23?,24-,25?,29+,30-,31-,32-/m1/s1
• InChIKey: WQXNYJFEYNHADY-ZRSFGOFKSA-N
• XLogP: 7.47
• TPSA: 57.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.72
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
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 (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The IUPAC name of (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile (CID 89429211) is (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile.

What is the SMILES notation for (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The canonical SMILES for (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile is C=C[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The InChIKey is WQXNYJFEYNHADY-ZRSFGOFKSA-N. The full InChI is InChI=1S/C32H45NO2/c1-9-32-14-12-27(2,3)18-21(32)25-22(34)16-24-29(6)17-20(19-33)26(35)28(4,5)23(29)10-11-30(24,7)31(25,8)13-15-32/h9,17,21,23-25H,1,10-16,18H2,2-8H3/t21?,23?,24-,25?,29+,30-,31-,32-/m1/s1.

What are the key properties of (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile has a molecular weight of 475.72 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile is sourced from PubChem (CID 89429211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).