N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide

C38H54N2O4S — CID 91342545

About N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide

N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide (PubChem CID 91342545) has the molecular formula C38H54N2O4S and a molecular weight of 634.93 g/mol. Its IUPAC name is N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide
• PubChem CID: 91342545
• Molecular Formula: C38H54N2O4S
• Molecular Weight: 634.93 g/mol
• Exact Mass: 634.38
• IUPAC Name: N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNS(=O)(=O)CCc3ccccc3)C1[C@H]2C
• InChI: InChI=1S/C38H54N2O4S/c1-25-20-35-36(40(24-25)18-17-39-45(42,43)19-14-28-8-6-5-7-9-28)27(3)38(44-35)16-13-31-32-11-10-29-21-30(41)12-15-37(29,4)34(32)22-33(31)26(2)23-38/h5-10,25,27,31-32,34-36,39H,11-24H2,1-4H3/t25-,27+,31-,32-,34-,35+,36?,37-,38-/m0/s1
• InChIKey: XAUVKELMUDYKSF-AHSKIARPSA-N
• XLogP: 6.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.93
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide?

The IUPAC name of N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide (CID 91342545) is N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide.

What is the SMILES notation for N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide?

The canonical SMILES for N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide is CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNS(=O)(=O)CCc3ccccc3)C1[C@H]2C.

What is the InChIKey of N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide?

The InChIKey is XAUVKELMUDYKSF-AHSKIARPSA-N. The full InChI is InChI=1S/C38H54N2O4S/c1-25-20-35-36(40(24-25)18-17-39-45(42,43)19-14-28-8-6-5-7-9-28)27(3)38(44-35)16-13-31-32-11-10-29-21-30(41)12-15-37(29,4)34(32)22-33(31)26(2)23-38/h5-10,25,27,31-32,34-36,39H,11-24H2,1-4H3/t25-,27+,31-,32-,34-,35+,36?,37-,38-/m0/s1.

What are the key properties of N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide?

N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide has a molecular weight of 634.93 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3'R,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 91342545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).