(E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide

C33H45ClN2O4S — CID 172833351

About (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide

(E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide (PubChem CID 172833351) has the molecular formula C33H45ClN2O4S and a molecular weight of 601.25 g/mol. Its IUPAC name is (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide.

Molecular Properties

• Compound Name: (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide
• PubChem CID: 172833351
• Molecular Formula: C33H45ClN2O4S
• Molecular Weight: 601.25 g/mol
• Exact Mass: 600.28
• IUPAC Name: (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide
• SMILES: CCC[C@H]([C@H](C)C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccccc21)S(N)(=O)=O
• InChI: InChI=1S/C33H45ClN2O4S/c1-3-8-32(41(35,38)39)23(2)9-6-12-30(37)27-16-14-25(27)20-36-21-33(22-40-31-13-5-4-11-29(31)36)18-7-10-24-19-26(34)15-17-28(24)33/h4-6,11-13,15,17,19,23,25,27,30,32,37H,3,7-10,14,16,18,20-22H2,1-2H3,(H2,35,38,39)/b12-6+/t23-,25+,27-,30+,32-,33+/m1/s1
• InChIKey: VUSOAEGDURJASO-UNNVDQBPSA-N
• XLogP: 6.24
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.25
LogP ≤ 5	6.24
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 (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide?

The IUPAC name of (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide (CID 172833351) is (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide.

What is the SMILES notation for (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide?

The canonical SMILES for (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide is CCC[C@H]([C@H](C)C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccccc21)S(N)(=O)=O.

What is the InChIKey of (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide?

The InChIKey is VUSOAEGDURJASO-UNNVDQBPSA-N. The full InChI is InChI=1S/C33H45ClN2O4S/c1-3-8-32(41(35,38)39)23(2)9-6-12-30(37)27-16-14-25(27)20-36-21-33(22-40-31-13-5-4-11-29(31)36)18-7-10-24-19-26(34)15-17-28(24)33/h4-6,11-13,15,17,19,23,25,27,30,32,37H,3,7-10,14,16,18,20-22H2,1-2H3,(H2,35,38,39)/b12-6+/t23-,25+,27-,30+,32-,33+/m1/s1.

What are the key properties of (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide?

(E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide has a molecular weight of 601.25 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R,5R,9S)-9-[(1R,2R)-2-[[(4S)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-9-hydroxy-5-methylnon-7-ene-4-sulfonamide is sourced from PubChem (CID 172833351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).