[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

C52H56N2O7S — CID 6628014

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate (PubChem CID 6628014) has the molecular formula C52H56N2O7S and a molecular weight of 853.09 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
• PubChem CID: 6628014
• Molecular Formula: C52H56N2O7S
• Molecular Weight: 853.09 g/mol
• Exact Mass: 852.38
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1Sc1ccc4ccccc4c1)[C@H]32
• InChI: InChI=1S/C52H56N2O7S/c1-2-29-58-52-48(62-42-25-23-38-19-9-10-20-39(38)30-42)33-46(54-59-35-37-17-7-4-8-18-37)44-31-40(21-11-13-27-55)43(22-12-14-28-56)49(50(44)52)45-32-41(24-26-47(45)61-52)60-51(57)53-34-36-15-5-3-6-16-36/h2-10,15-20,23-26,30-32,40,43,48-50,55-56H,1,11-14,21-22,27-29,33-35H2,(H,53,57)/t40-,43+,48-,49+,50+,52+/m0/s1
• InChIKey: DRVFGIXWUPCRHH-CHTSBJKRSA-N
• XLogP: 10.75
• TPSA: 118.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.09
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate (CID 6628014) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1Sc1ccc4ccccc4c1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The InChIKey is DRVFGIXWUPCRHH-CHTSBJKRSA-N. The full InChI is InChI=1S/C52H56N2O7S/c1-2-29-58-52-48(62-42-25-23-38-19-9-10-20-39(38)30-42)33-46(54-59-35-37-17-7-4-8-18-37)44-31-40(21-11-13-27-55)43(22-12-14-28-56)49(50(44)52)45-32-41(24-26-47(45)61-52)60-51(57)53-34-36-15-5-3-6-16-36/h2-10,15-20,23-26,30-32,40,43,48-50,55-56H,1,11-14,21-22,27-29,33-35H2,(H,53,57)/t40-,43+,48-,49+,50+,52+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate has a molecular weight of 853.09 g/mol, XLogP of 10.75, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate is sourced from PubChem (CID 6628014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).