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]methanesulfonamide

C31H44N2O5S — CID 90000267

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]methanesulfonamide

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]methanesulfonamide (PubChem CID 90000267) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 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]methanesulfonamide.

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]methanesulfonamide
• PubChem CID: 90000267
• Molecular Formula: C31H44N2O5S
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.30
• 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]methanesulfonamide
• SMILES: CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(NS(C)(=O)=O)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C31H44N2O5S/c1-25(2)20-9-10-29(6)21(28(20,5)16-19(18-32)24(25)35)15-23(34)31(36)22-17-27(4,33-39(8,37)38)13-11-26(22,3)12-14-30(29,31)7/h15-16,20,22,33,36H,9-14,17H2,1-8H3/t20-,22+,26-,27-,28-,29+,30-,31+/m0/s1
• InChIKey: BABRKWNUONOKBV-RLGGWKQQSA-N
• XLogP: 4.62
• TPSA: 124.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]methanesulfonamide?

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]methanesulfonamide (CID 90000267) 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]methanesulfonamide.

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]methanesulfonamide?

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]methanesulfonamide is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(NS(C)(=O)=O)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]methanesulfonamide?

The InChIKey is BABRKWNUONOKBV-RLGGWKQQSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-25(2)20-9-10-29(6)21(28(20,5)16-19(18-32)24(25)35)15-23(34)31(36)22-17-27(4,33-39(8,37)38)13-11-26(22,3)12-14-30(29,31)7/h15-16,20,22,33,36H,9-14,17H2,1-8H3/t20-,22+,26-,27-,28-,29+,30-,31+/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]methanesulfonamide?

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]methanesulfonamide has a molecular weight of 556.77 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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]methanesulfonamide is sourced from PubChem (CID 90000267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).