(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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

C52H58N4O13 — CID 3594204

About (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-(ethylcarbamoyloxy)-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 3594204) has the molecular formula C52H58N4O13 and a molecular weight of 947.05 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-(ethylcarbamoyloxy)-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: 3594204
• Molecular Formula: C52H58N4O13
• Molecular Weight: 947.05 g/mol
• Exact Mass: 946.40
• IUPAC Name: (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C52H58N4O13/c1-3-26-65-52-47(55(31-35-16-22-45-46(27-35)64-33-63-45)51(60)68-38-19-17-37(18-20-38)56(61)62)30-43(54-66-32-34-12-6-5-7-13-34)41-28-36(14-8-10-24-57)40(15-9-11-25-58)48(49(41)52)42-29-39(21-23-44(42)69-52)67-50(59)53-4-2/h3,5-7,12-13,16-23,27-29,36,40,47-49,57-58H,1,4,8-11,14-15,24-26,30-33H2,2H3,(H,53,59)
• InChIKey: WDSFJXNLSKVDEV-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 209.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.05
LogP ≤ 5	8.97
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-(ethylcarbamoyloxy)-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-(ethylcarbamoyloxy)-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 3594204) is (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-(ethylcarbamoyloxy)-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-(ethylcarbamoyloxy)-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)NCC)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-(ethylcarbamoyloxy)-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 WDSFJXNLSKVDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O13/c1-3-26-65-52-47(55(31-35-16-22-45-46(27-35)64-33-63-45)51(60)68-38-19-17-37(18-20-38)56(61)62)30-43(54-66-32-34-12-6-5-7-13-34)41-28-36(14-8-10-24-57)40(15-9-11-25-58)48(49(41)52)42-29-39(21-23-44(42)69-52)67-50(59)53-4-2/h3,5-7,12-13,16-23,27-29,36,40,47-49,57-58H,1,4,8-11,14-15,24-26,30-33H2,2H3,(H,53,59).

What are the key properties of (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-(ethylcarbamoyloxy)-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 947.05 g/mol, XLogP of 8.97, 21 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-(ethylcarbamoyloxy)-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 3594204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).