ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

C51H64N2O11S — CID 4667542

About ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (PubChem CID 4667542) has the molecular formula C51H64N2O11S and a molecular weight of 913.14 g/mol. Its IUPAC name is ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• PubChem CID: 4667542
• Molecular Formula: C51H64N2O11S
• Molecular Weight: 913.14 g/mol
• Exact Mass: 912.42
• IUPAC Name: ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• SMILES: C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCC)C32
• InChI: InChI=1S/C51H64N2O11S/c1-3-25-62-51-46(53(50(56)57-4-2)33-35-19-21-44-45(29-35)61-34-60-44)32-42(52-64-47-18-10-13-26-59-47)40-30-36(14-8-11-23-54)39(17-9-12-24-55)48(49(40)51)41-31-37(20-22-43(41)63-51)58-27-28-65-38-15-6-5-7-16-38/h3,5-7,15-16,19-22,29-31,36,39,46-49,54-55H,1,4,8-14,17-18,23-28,32-34H2,2H3
• InChIKey: QKALOEWTNUNZOC-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 146.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.14
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The IUPAC name of ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 4667542) is ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

What is the SMILES notation for ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The canonical SMILES for ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCC)C32.

What is the InChIKey of ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The InChIKey is QKALOEWTNUNZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N2O11S/c1-3-25-62-51-46(53(50(56)57-4-2)33-35-19-21-44-45(29-35)61-34-60-44)32-42(52-64-47-18-10-13-26-59-47)40-30-36(14-8-11-23-54)39(17-9-12-24-55)48(49(40)51)41-31-37(20-22-43(41)63-51)58-27-28-65-38-15-6-5-7-16-38/h3,5-7,15-16,19-22,29-31,36,39,46-49,54-55H,1,4,8-14,17-18,23-28,32-34H2,2H3.

What are the key properties of ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate has a molecular weight of 913.14 g/mol, XLogP of 9.41, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is sourced from PubChem (CID 4667542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).