(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

C34H48N2O2 — CID 162698757

About (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (PubChem CID 162698757) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

Molecular Properties

• Compound Name: (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• PubChem CID: 162698757
• Molecular Formula: C34H48N2O2
• Molecular Weight: 516.77 g/mol
• Exact Mass: 516.37
• IUPAC Name: (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(N6CCCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C34H48N2O2/c1-29(2)25-11-12-33(6)26(32(25,5)21-23(35-8)28(29)38)19-24(37)27-22-20-31(4,36-17-9-10-18-36)15-13-30(22,3)14-16-34(27,33)7/h19,21-22,25,27H,9-18,20H2,1-7H3/t22-,25-,27-,30+,31-,32-,33+,34+/m0/s1
• InChIKey: JBHMSCXKJVNNQS-WPSOQMOASA-N
• XLogP: 7.41
• TPSA: 41.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.77
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The IUPAC name of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (CID 162698757) is (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(N6CCCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The InChIKey is JBHMSCXKJVNNQS-WPSOQMOASA-N. The full InChI is InChI=1S/C34H48N2O2/c1-29(2)25-11-12-33(6)26(32(25,5)21-23(35-8)28(29)38)19-24(37)27-22-20-31(4,36-17-9-10-18-36)15-13-30(22,3)14-16-34(27,33)7/h19,21-22,25,27H,9-18,20H2,1-7H3/t22-,25-,27-,30+,31-,32-,33+,34+/m0/s1.

What are the key properties of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione has a molecular weight of 516.77 g/mol, XLogP of 7.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is sourced from PubChem (CID 162698757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).