[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

C40H51N3O10 — CID 6631753

About [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (PubChem CID 6631753) has the molecular formula C40H51N3O10 and a molecular weight of 733.86 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• PubChem CID: 6631753
• Molecular Formula: C40H51N3O10
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.36
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(C)C(=O)c1ccc4c(c1)OCO4)[C@H]32
• InChI: InChI=1S/C40H51N3O10/c1-5-19-51-40-35(43(3)38(46)26-13-15-33-34(21-26)50-24-49-33)23-31(42-48-4)29-20-25(11-7-9-17-44)28(12-8-10-18-45)36(37(29)40)30-22-27(14-16-32(30)53-40)52-39(47)41-6-2/h5,13-16,20-22,25,28,35-37,44-45H,1,6-12,17-19,23-24H2,2-4H3,(H,41,47)/t25-,28+,35-,36+,37+,40+/m0/s1
• InChIKey: AWUZDNRHIXGXGO-DGPLSCPJSA-N
• XLogP: 5.56
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	5.56
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 [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (CID 6631753) is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

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

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(C)C(=O)c1ccc4c(c1)OCO4)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The InChIKey is AWUZDNRHIXGXGO-DGPLSCPJSA-N. The full InChI is InChI=1S/C40H51N3O10/c1-5-19-51-40-35(43(3)38(46)26-13-15-33-34(21-26)50-24-49-33)23-31(42-48-4)29-20-25(11-7-9-17-44)28(12-8-10-18-45)36(37(29)40)30-22-27(14-16-32(30)53-40)52-39(47)41-6-2/h5,13-16,20-22,25,28,35-37,44-45H,1,6-12,17-19,23-24H2,2-4H3,(H,41,47)/t25-,28+,35-,36+,37+,40+/m0/s1.

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

[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate has a molecular weight of 733.86 g/mol, XLogP of 5.56, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is sourced from PubChem (CID 6631753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).