[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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

C51H62N4O13 — CID 6631155

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 6631155) has the molecular formula C51H62N4O13 and a molecular weight of 939.07 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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: 6631155
• Molecular Formula: C51H62N4O13
• Molecular Weight: 939.07 g/mol
• Exact Mass: 938.43
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)C[C@@H]1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
• InChI: InChI=1S/C51H62N4O13/c1-5-27-65-51-45(54(2)46(58)24-17-33-15-18-35(19-16-33)55(60)61)32-42(53-68-47-14-8-11-28-64-47)39-29-34(12-6-9-25-56)38(13-7-10-26-57)48(49(39)51)40-30-37(21-23-43(40)67-51)66-50(59)52-41-22-20-36(62-3)31-44(41)63-4/h5,15-24,29-31,34,38,45,47-49,56-57H,1,6-14,25-28,32H2,2-4H3,(H,52,59)/t34-,38+,45-,47?,48+,49+,51+/m0/s1
• InChIKey: NVYNHZYYUNOYGF-OMZLLWPGSA-N
• XLogP: 8.55
• TPSA: 209.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.07
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 6631155) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)C[C@@H]1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 NVYNHZYYUNOYGF-OMZLLWPGSA-N. The full InChI is InChI=1S/C51H62N4O13/c1-5-27-65-51-45(54(2)46(58)24-17-33-15-18-35(19-16-33)55(60)61)32-42(53-68-47-14-8-11-28-64-47)39-29-34(12-6-9-25-56)38(13-7-10-26-57)48(49(39)51)40-30-37(21-23-43(40)67-51)66-50(59)52-41-22-20-36(62-3)31-44(41)63-4/h5,15-24,29-31,34,38,45,47-49,56-57H,1,6-14,25-28,32H2,2-4H3,(H,52,59)/t34-,38+,45-,47?,48+,49+,51+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 939.07 g/mol, XLogP of 8.55, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 6631155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).