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

C30H41NO2 — CID 88988309

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

(4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione (PubChem CID 88988309) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is (4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione.

Molecular Properties

• Compound Name: (4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione
• PubChem CID: 88988309
• Molecular Formula: C30H41NO2
• Molecular Weight: 447.66 g/mol
• Exact Mass: 447.31
• IUPAC Name: (4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C30H41NO2/c1-18-19-9-10-29(6)23(28(19,5)17-21(31-8)25(18)33)15-22(32)24-20-16-26(2,3)11-12-27(20,4)13-14-30(24,29)7/h15,17-20,24H,9-14,16H2,1-7H3/t18-,19-,20-,24-,27+,28-,29+,30+/m0/s1
• InChIKey: JKEJVBXLJXPTMB-GOCYKGRXSA-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 (4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione?

The IUPAC name of (4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione (CID 88988309) is (4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione.

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

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

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

The InChIKey is JKEJVBXLJXPTMB-GOCYKGRXSA-N. The full InChI is InChI=1S/C30H41NO2/c1-18-19-9-10-29(6)23(28(19,5)17-21(31-8)25(18)33)15-22(32)24-20-16-26(2,3)11-12-27(20,4)13-14-30(24,29)7/h15,17-20,24H,9-14,16H2,1-7H3/t18-,19-,20-,24-,27+,28-,29+,30+/m0/s1.

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

(4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-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 (4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione is sourced from PubChem (CID 88988309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).