(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

C34H46F3NO3 — CID 147072186

About (4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (PubChem CID 147072186) has the molecular formula C34H46F3NO3 and a molecular weight of 573.74 g/mol. Its IUPAC name is (4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.

Molecular Properties

• Compound Name: (4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
• PubChem CID: 147072186
• Molecular Formula: C34H46F3NO3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: (4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
• SMILES: [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)C4C5CC(C)(C)CC[C@]5(CCC(=O)C(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C34H46F3NO3/c1-28(2)13-15-33(12-10-25(40)34(35,36)37)16-14-32(7)26(20(33)18-28)22(39)17-24-30(5)19-21(38-8)27(41)29(3,4)23(30)9-11-31(24,32)6/h19-20,23-24,26H,9-18H2,1-7H3/t20?,23-,24+,26?,30-,31+,32+,33+/m0/s1
• InChIKey: ZXRVGOTXNYRJNN-QBRFNTQGSA-N
• XLogP: 8.55
• TPSA: 55.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	8.55
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,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

The IUPAC name of (4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (CID 147072186) is (4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.

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

The canonical SMILES for (4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)C4C5CC(C)(C)CC[C@]5(CCC(=O)C(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

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

The InChIKey is ZXRVGOTXNYRJNN-QBRFNTQGSA-N. The full InChI is InChI=1S/C34H46F3NO3/c1-28(2)13-15-33(12-10-25(40)34(35,36)37)16-14-32(7)26(20(33)18-28)22(39)17-24-30(5)19-21(38-8)27(41)29(3,4)23(30)9-11-31(24,32)6/h19-20,23-24,26H,9-18H2,1-7H3/t20?,23-,24+,26?,30-,31+,32+,33+/m0/s1.

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

(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione has a molecular weight of 573.74 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is sourced from PubChem (CID 147072186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).