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

C50H61N3O12 — CID 6632099

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

[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 6632099) has the molecular formula C50H61N3O12 and a molecular weight of 896.05 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 6632099
• Molecular Formula: C50H61N3O12
• Molecular Weight: 896.05 g/mol
• Exact Mass: 895.43
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)[C@H]32
• InChI: InChI=1S/C50H61N3O12/c1-5-23-62-50-45(53(48(56)32-14-15-32)29-31-13-19-42-44(24-31)61-30-60-42)28-40(52-63-6-2)37-25-33(11-7-9-21-54)36(12-8-10-22-55)46(47(37)50)38-26-35(17-20-41(38)65-50)64-49(57)51-39-18-16-34(58-3)27-43(39)59-4/h5,13,16-20,24-27,32-33,36,45-47,54-55H,1,6-12,14-15,21-23,28-30H2,2-4H3,(H,51,57)/t33-,36+,45-,46+,47+,50+/m0/s1
• InChIKey: NACOESRTXDHMMD-XQUGHHDOSA-N
• XLogP: 8.14
• TPSA: 176.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.05
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
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 [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 6632099) is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

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

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)[C@H]32.

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

The InChIKey is NACOESRTXDHMMD-XQUGHHDOSA-N. The full InChI is InChI=1S/C50H61N3O12/c1-5-23-62-50-45(53(48(56)32-14-15-32)29-31-13-19-42-44(24-31)61-30-60-42)28-40(52-63-6-2)37-25-33(11-7-9-21-54)36(12-8-10-22-55)46(47(37)50)38-26-35(17-20-41(38)65-50)64-49(57)51-39-18-16-34(58-3)27-43(39)59-4/h5,13,16-20,24-27,32-33,36,45-47,54-55H,1,6-12,14-15,21-23,28-30H2,2-4H3,(H,51,57)/t33-,36+,45-,46+,47+,50+/m0/s1.

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

[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 896.05 g/mol, XLogP of 8.14, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 6632099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).