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

C35H47N3O4 — CID 171454338

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

(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione (PubChem CID 171454338) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione.

Molecular Properties

• Compound Name: (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
• PubChem CID: 171454338
• Molecular Formula: C35H47N3O4
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.36
• IUPAC Name: (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(c5nc(C(C)OC)no5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C35H47N3O4/c1-19-11-14-35(30-37-29(38-42-30)21(3)41-10)16-15-34(8)27(26(35)20(19)2)23(39)17-25-32(6)18-22(36-9)28(40)31(4,5)24(32)12-13-33(25,34)7/h17-21,24,26-27H,11-16H2,1-8,10H3/t19-,20+,21?,24+,26+,27-,32+,33-,34-,35+/m1/s1
• InChIKey: YNZKIDRVYMRYJT-HVVDMYASSA-N
• XLogP: 7.46
• TPSA: 86.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	7.46
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,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione?

The IUPAC name of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione (CID 171454338) is (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione.

What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione?

The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(c5nc(C(C)OC)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,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione?

The InChIKey is YNZKIDRVYMRYJT-HVVDMYASSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-19-11-14-35(30-37-29(38-42-30)21(3)41-10)16-15-34(8)27(26(35)20(19)2)23(39)17-25-32(6)18-22(36-9)28(40)31(4,5)24(32)12-13-33(25,34)7/h17-21,24,26-27H,11-16H2,1-8,10H3/t19-,20+,21?,24+,26+,27-,32+,33-,34-,35+/m1/s1.

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

(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione has a molecular weight of 573.78 g/mol, XLogP of 7.46, 3 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,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione is sourced from PubChem (CID 171454338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).