[15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

C50H63N3O10 — CID 3396431

About [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

[15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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 3396431) has the molecular formula C50H63N3O10 and a molecular weight of 866.06 g/mol. Its IUPAC name is [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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: [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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: 3396431
• Molecular Formula: C50H63N3O10
• Molecular Weight: 866.06 g/mol
• Exact Mass: 865.45
• IUPAC Name: [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)Cc1cccc(OC)c1)C32
• InChI: InChI=1S/C50H63N3O10/c1-4-26-60-50-44(53(2)45(56)29-35-17-14-19-37(28-35)58-3)32-42(52-63-46-21-10-13-27-59-46)40-30-36(18-8-11-24-54)39(20-9-12-25-55)47(48(40)50)41-31-38(22-23-43(41)62-50)61-49(57)51-33-34-15-6-5-7-16-34/h4-7,14-17,19,22-23,28,30-31,36,39,44,46-48,54-55H,1,8-13,18,20-21,24-27,29,32-33H2,2-3H3,(H,51,57)
• InChIKey: DJBJRTMUUGCSHX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.06
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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 [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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 3396431) is [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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 [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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 [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)Cc1cccc(OC)c1)C32.

What is the InChIKey of [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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 DJBJRTMUUGCSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N3O10/c1-4-26-60-50-44(53(2)45(56)29-35-17-14-19-37(28-35)58-3)32-42(52-63-46-21-10-13-27-59-46)40-30-36(18-8-11-24-54)39(20-9-12-25-55)47(48(40)50)41-31-38(22-23-43(41)62-50)61-49(57)51-33-34-15-6-5-7-16-34/h4-7,14-17,19,22-23,28,30-31,36,39,44,46-48,54-55H,1,8-13,18,20-21,24-27,29,32-33H2,2-3H3,(H,51,57).

What are the key properties of [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

[15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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 866.06 g/mol, XLogP of 7.85, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-(oxan-2-yloxyimino)-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 3396431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).