methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C45H63N3O11 — CID 6633073

About methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 6633073) has the molecular formula C45H63N3O11 and a molecular weight of 822.01 g/mol. Its IUPAC name is methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 6633073
• Molecular Formula: C45H63N3O11
• Molecular Weight: 822.01 g/mol
• Exact Mass: 821.45
• IUPAC Name: methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)OC)[C@H]32
• InChI: InChI=1S/C45H63N3O11/c1-6-24-56-45-39(48(43(53)54-5)20-25-55-26-23-51)29-37(47-59-44(2,3)4)35-27-32(16-10-12-21-49)34(17-11-13-22-50)40(41(35)45)36-28-33(18-19-38(36)58-45)57-42(52)46-30-31-14-8-7-9-15-31/h6-9,14-15,18-19,27-28,32,34,39-41,49-51H,1,10-13,16-17,20-26,29-30H2,2-5H3,(H,46,52)/t32-,34+,39-,40+,41+,45+/m0/s1
• InChIKey: PRXCBFZQRYTXNS-CCCCSKTHSA-N
• XLogP: 6.48
• TPSA: 177.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.01
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 6633073) is methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)OC)[C@H]32.

What is the InChIKey of methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is PRXCBFZQRYTXNS-CCCCSKTHSA-N. The full InChI is InChI=1S/C45H63N3O11/c1-6-24-56-45-39(48(43(53)54-5)20-25-55-26-23-51)29-37(47-59-44(2,3)4)35-27-32(16-10-12-21-49)34(17-11-13-22-50)40(41(35)45)36-28-33(18-19-38(36)58-45)57-42(52)46-30-31-14-8-7-9-15-31/h6-9,14-15,18-19,27-28,32,34,39-41,49-51H,1,10-13,16-17,20-26,29-30H2,2-5H3,(H,46,52)/t32-,34+,39-,40+,41+,45+/m0/s1.

What are the key properties of methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 822.01 g/mol, XLogP of 6.48, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 6633073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).