N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide

C39H58N2O4S — CID 163972394

About N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide

N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide (PubChem CID 163972394) has the molecular formula C39H58N2O4S and a molecular weight of 650.97 g/mol. Its IUPAC name is N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide
• PubChem CID: 163972394
• Molecular Formula: C39H58N2O4S
• Molecular Weight: 650.97 g/mol
• Exact Mass: 650.41
• IUPAC Name: N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide
• SMILES: CC1=C2C[C@H]3C(CCC4=CC(=O)CCC43C)[C@@H]2CCC(C)([C@H](C)[C@H]2C(O)C[C@H](C)CN2CCNS(=O)(=O)CCc2ccccc2)C1
• InChI: InChI=1S/C39H58N2O4S/c1-26-21-36(43)37(41(25-26)19-18-40-46(44,45)20-15-29-9-7-6-8-10-29)28(3)38(4)16-14-32-33-12-11-30-22-31(42)13-17-39(30,5)35(33)23-34(32)27(2)24-38/h6-10,22,26,28,32-33,35-37,40,43H,11-21,23-25H2,1-5H3/t26-,28+,32-,33?,35-,36?,37-,38?,39?/m0/s1
• InChIKey: SRDANIALORWOHG-SCVQEJGWSA-N
• XLogP: 6.70
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.97
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide?

The IUPAC name of N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide (CID 163972394) is N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide.

What is the SMILES notation for N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide?

The canonical SMILES for N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide is CC1=C2C[C@H]3C(CCC4=CC(=O)CCC43C)[C@@H]2CCC(C)([C@H](C)[C@H]2C(O)C[C@H](C)CN2CCNS(=O)(=O)CCc2ccccc2)C1.

What is the InChIKey of N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide?

The InChIKey is SRDANIALORWOHG-SCVQEJGWSA-N. The full InChI is InChI=1S/C39H58N2O4S/c1-26-21-36(43)37(41(25-26)19-18-40-46(44,45)20-15-29-9-7-6-8-10-29)28(3)38(4)16-14-32-33-12-11-30-22-31(42)13-17-39(30,5)35(33)23-34(32)27(2)24-38/h6-10,22,26,28,32-33,35-37,40,43H,11-21,23-25H2,1-5H3/t26-,28+,32-,33?,35-,36?,37-,38?,39?/m0/s1.

What are the key properties of N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide?

N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide has a molecular weight of 650.97 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5S)-2-[(1S)-1-[(6bS,12aS)-9,11,12b-trimethyl-3-oxo-2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulen-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]ethyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 163972394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).