(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

C62H78N4O13 — CID 3947119

About (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (PubChem CID 3947119) has the molecular formula C62H78N4O13 and a molecular weight of 1087.32 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• PubChem CID: 3947119
• Molecular Formula: C62H78N4O13
• Molecular Weight: 1087.32 g/mol
• Exact Mass: 1086.56
• IUPAC Name: (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C62H78N4O13/c1-3-5-6-7-8-9-10-11-12-18-33-63-60(69)77-49-30-32-54-52(39-49)58-50(24-17-20-35-68)46(23-16-19-34-67)38-51-53(64-76-42-44-21-14-13-15-22-44)40-57(62(79-54,59(51)58)75-36-4-2)65(41-45-25-31-55-56(37-45)74-43-73-55)61(70)78-48-28-26-47(27-29-48)66(71)72/h4,13-15,21-22,25-32,37-39,46,50,57-59,67-68H,2-3,5-12,16-20,23-24,33-36,40-43H2,1H3,(H,63,69)
• InChIKey: IGDGXPYDVUWBDU-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 209.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.32
LogP ≤ 5	12.87
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The IUPAC name of (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 3947119) is (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

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

The canonical SMILES for (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

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

The InChIKey is IGDGXPYDVUWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H78N4O13/c1-3-5-6-7-8-9-10-11-12-18-33-63-60(69)77-49-30-32-54-52(39-49)58-50(24-17-20-35-68)46(23-16-19-34-67)38-51-53(64-76-42-44-21-14-13-15-22-44)40-57(62(79-54,59(51)58)75-36-4-2)65(41-45-25-31-55-56(37-45)74-43-73-55)61(70)78-48-28-26-47(27-29-48)66(71)72/h4,13-15,21-22,25-32,37-39,46,50,57-59,67-68H,2-3,5-12,16-20,23-24,33-36,40-43H2,1H3,(H,63,69).

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

(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate has a molecular weight of 1087.32 g/mol, XLogP of 12.87, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is sourced from PubChem (CID 3947119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).