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

C43H56N2O11 — CID 6627593

About ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6627593) has the molecular formula C43H56N2O11 and a molecular weight of 776.92 g/mol. Its IUPAC name is ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 6627593
• Molecular Formula: C43H56N2O11
• Molecular Weight: 776.92 g/mol
• Exact Mass: 776.39
• IUPAC Name: ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCC)[C@H]32
• InChI: InChI=1S/C43H56N2O11/c1-3-20-54-43-38(45(42(49)50-4-2)26-28-14-16-36-37(22-28)53-27-52-36)25-34(44-56-39-13-7-10-21-51-39)32-23-29(11-5-8-18-46)31(12-6-9-19-47)40(41(32)43)33-24-30(48)15-17-35(33)55-43/h3,14-17,22-24,29,31,38-41,46-48H,1,4-13,18-21,25-27H2,2H3/t29-,31+,38-,39?,40+,41+,43+/m0/s1
• InChIKey: ZMLNBZZSOSIEFL-KZPYUWMRSA-N
• XLogP: 6.94
• TPSA: 157.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.92
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
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 ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 6627593) is ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCC)[C@H]32.

What is the InChIKey of ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 ZMLNBZZSOSIEFL-KZPYUWMRSA-N. The full InChI is InChI=1S/C43H56N2O11/c1-3-20-54-43-38(45(42(49)50-4-2)26-28-14-16-36-37(22-28)53-27-52-36)25-34(44-56-39-13-7-10-21-51-39)32-23-29(11-5-8-18-46)31(12-6-9-19-47)40(41(32)43)33-24-30(48)15-17-35(33)55-43/h3,14-17,22-24,29,31,38-41,46-48H,1,4-13,18-21,25-27H2,2H3/t29-,31+,38-,39?,40+,41+,43+/m0/s1.

What are the key properties of ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 776.92 g/mol, XLogP of 6.94, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6627593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).