N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide

C35H45N3O5 — CID 90000367

About N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide

N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 90000367) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 90000367
• Molecular Formula: C35H45N3O5
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.34
• IUPAC Name: N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide
• SMILES: CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)c6ccno6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C35H45N3O5/c1-29(2)23-8-10-33(6)24(32(23,5)17-21(19-36)27(29)40)16-26(39)35(42)25-18-30(3,20-37-28(41)22-9-15-38-43-22)11-12-31(25,4)13-14-34(33,35)7/h9,15-17,23,25,42H,8,10-14,18,20H2,1-7H3,(H,37,41)/t23-,25+,30-,31+,32-,33+,34-,35+/m0/s1
• InChIKey: PLYCKJTXJOXKJK-RQYZEKLXSA-N
• XLogP: 5.74
• TPSA: 133.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide (CID 90000367) is N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)c6ccno6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide?

The InChIKey is PLYCKJTXJOXKJK-RQYZEKLXSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-29(2)23-8-10-33(6)24(32(23,5)17-21(19-36)27(29)40)16-26(39)35(42)25-18-30(3,20-37-28(41)22-9-15-38-43-22)11-12-31(25,4)13-14-34(33,35)7/h9,15-17,23,25,42H,8,10-14,18,20H2,1-7H3,(H,37,41)/t23-,25+,30-,31+,32-,33+,34-,35+/m0/s1.

What are the key properties of N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide?

N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 587.76 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 90000367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).