(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione

C30H41NO2 — CID 160618122

About (4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione

(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione (PubChem CID 160618122) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione.

Molecular Properties

• Compound Name: (4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione
• PubChem CID: 160618122
• Molecular Formula: C30H41NO2
• Molecular Weight: 447.66 g/mol
• Exact Mass: 447.31
• IUPAC Name: (4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CCC5CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C30H41NO2/c1-26(2)12-9-18-10-13-30(7)24(19(18)16-26)21(32)15-23-28(5)17-20(31-8)25(33)27(3,4)22(28)11-14-29(23,30)6/h15,17-19,22,24H,9-14,16H2,1-7H3/t18?,19-,22+,24+,28+,29-,30-/m1/s1
• InChIKey: OGDGKSXOEOFANN-BAMMOSPKSA-N
• XLogP: 7.19
• TPSA: 38.50 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.66
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione?

The IUPAC name of (4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione (CID 160618122) is (4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione.

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

The canonical SMILES for (4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CCC5CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

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

The InChIKey is OGDGKSXOEOFANN-BAMMOSPKSA-N. The full InChI is InChI=1S/C30H41NO2/c1-26(2)12-9-18-10-13-30(7)24(19(18)16-26)21(32)15-23-28(5)17-20(31-8)25(33)27(3,4)22(28)11-14-29(23,30)6/h15,17-19,22,24H,9-14,16H2,1-7H3/t18?,19-,22+,24+,28+,29-,30-/m1/s1.

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

(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione has a molecular weight of 447.66 g/mol, XLogP of 7.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione is sourced from PubChem (CID 160618122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).