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

C35H47N3O4 — CID 155791524

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

(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (PubChem CID 155791524) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

Molecular Properties

• Compound Name: (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• PubChem CID: 155791524
• Molecular Formula: C35H47N3O4
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.36
• IUPAC Name: (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-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]5CC(C)(C)CC[C@]5(c5nc(CCOC)no5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C35H47N3O4/c1-30(2)13-15-35(29-37-26(38-42-29)11-17-41-9)16-14-34(7)27(21(35)19-30)23(39)18-25-32(5)20-22(36-8)28(40)31(3,4)24(32)10-12-33(25,34)6/h18,20-21,24,27H,10-17,19H2,1-7,9H3/t21-,24-,27-,32-,33+,34+,35-/m0/s1
• InChIKey: DPLCDAJXCFAZOS-PTLCCJOVSA-N
• XLogP: 7.08
• TPSA: 86.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (CID 155791524) is (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-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,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-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]5CC(C)(C)CC[C@]5(c5nc(CCOC)no5)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,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The InChIKey is DPLCDAJXCFAZOS-PTLCCJOVSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-30(2)13-15-35(29-37-26(38-42-29)11-17-41-9)16-14-34(7)27(21(35)19-30)23(39)18-25-32(5)20-22(36-8)28(40)31(3,4)24(32)10-12-33(25,34)6/h18,20-21,24,27H,10-17,19H2,1-7,9H3/t21-,24-,27-,32-,33+,34+,35-/m0/s1.

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

(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione has a molecular weight of 573.78 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is sourced from PubChem (CID 155791524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).