[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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

C52H58N4O14 — CID 6630615

About [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 6630615) has the molecular formula C52H58N4O14 and a molecular weight of 963.05 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-[(4-nitrophenyl)methoxyimino]-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-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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: 6630615
• Molecular Formula: C52H58N4O14
• Molecular Weight: 963.05 g/mol
• Exact Mass: 962.39
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(C)C(=O)c1ccc4c(c1)OCO4)[C@H]32
• InChI: InChI=1S/C52H58N4O14/c1-5-24-67-52-47(55(2)50(59)34-14-20-44-46(26-34)66-31-65-44)29-42(54-68-30-32-12-15-35(16-13-32)56(61)62)39-25-33(10-6-8-22-57)38(11-7-9-23-58)48(49(39)52)40-27-37(18-21-43(40)70-52)69-51(60)53-41-19-17-36(63-3)28-45(41)64-4/h5,12-21,25-28,33,38,47-49,57-58H,1,6-11,22-24,29-31H2,2-4H3,(H,53,60)/t33-,38+,47-,48+,49+,52+/m0/s1
• InChIKey: XFGBXIVOHQBZQW-SHLCMVJASA-N
• XLogP: 8.56
• TPSA: 219.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.05
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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': 'nitro_group', '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-[(4-nitrophenyl)methoxyimino]-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-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 6630615) is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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(=NOCc4ccc([N+](=O)[O-])cc4)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-[(4-nitrophenyl)methoxyimino]-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 XFGBXIVOHQBZQW-SHLCMVJASA-N. The full InChI is InChI=1S/C52H58N4O14/c1-5-24-67-52-47(55(2)50(59)34-14-20-44-46(26-34)66-31-65-44)29-42(54-68-30-32-12-15-35(16-13-32)56(61)62)39-25-33(10-6-8-22-57)38(11-7-9-23-58)48(49(39)52)40-27-37(18-21-43(40)70-52)69-51(60)53-41-19-17-36(63-3)28-45(41)64-4/h5,12-21,25-28,33,38,47-49,57-58H,1,6-11,22-24,29-31H2,2-4H3,(H,53,60)/t33-,38+,47-,48+,49+,52+/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-[(4-nitrophenyl)methoxyimino]-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-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 963.05 g/mol, XLogP of 8.56, 21 rotatable bonds, 3 hydrogen bond donors, and 15 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-[(4-nitrophenyl)methoxyimino]-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 6630615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).