[10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate

C54H60N4O14 — CID 3877364

About [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate

[10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate (PubChem CID 3877364) has the molecular formula C54H60N4O14 and a molecular weight of 989.09 g/mol. Its IUPAC name is [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 3877364
• Molecular Formula: C54H60N4O14
• Molecular Weight: 989.09 g/mol
• Exact Mass: 988.41
• IUPAC Name: [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C54H60N4O14/c1-5-26-70-54-49(57(32-35-14-21-46-48(27-35)69-33-68-46)50(61)23-15-34-12-16-37(17-13-34)58(63)64)31-44(56-67-4)41-28-36(10-6-8-24-59)40(11-7-9-25-60)51(52(41)54)42-29-39(19-22-45(42)72-54)71-53(62)55-43-20-18-38(65-2)30-47(43)66-3/h5,12-23,27-30,36,40,49,51-52,59-60H,1,6-11,24-26,31-33H2,2-4H3,(H,55,62)
• InChIKey: FWFIXPKTHVVMET-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 219.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.09
LogP ≤ 5	8.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate (CID 3877364) is [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is FWFIXPKTHVVMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N4O14/c1-5-26-70-54-49(57(32-35-14-21-46-48(27-35)69-33-68-46)50(61)23-15-34-12-16-37(17-13-34)58(63)64)31-44(56-67-4)41-28-36(10-6-8-24-59)40(11-7-9-25-60)51(52(41)54)42-29-39(19-22-45(42)72-54)71-53(62)55-43-20-18-38(65-2)30-47(43)66-3/h5,12-23,27-30,36,40,49,51-52,59-60H,1,6-11,24-26,31-33H2,2-4H3,(H,55,62).

What are the key properties of [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate?

[10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 989.09 g/mol, XLogP of 8.96, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[1,3-benzodioxol-5-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]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-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 3877364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).