(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate

C52H57N5O15 — CID 4206336

About (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate

(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate (PubChem CID 4206336) has the molecular formula C52H57N5O15 and a molecular weight of 992.05 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate
• PubChem CID: 4206336
• Molecular Formula: C52H57N5O15
• Molecular Weight: 992.05 g/mol
• Exact Mass: 991.39
• IUPAC Name: (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C52H57N5O15/c1-3-25-68-52-47(55(30-34-13-21-45-46(26-34)67-32-66-45)51(61)71-38-18-16-37(17-19-38)57(64)65)29-43(54-69-31-33-11-14-36(15-12-33)56(62)63)41-27-35(9-5-7-23-58)40(10-6-8-24-59)48(49(41)52)42-28-39(20-22-44(42)72-52)70-50(60)53-4-2/h3,11-22,26-28,35,40,47-49,58-59H,1,4-10,23-25,29-32H2,2H3,(H,53,60)
• InChIKey: WBTVIUMSFLLOFS-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 253.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.05
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[(4-nitrophenyl)methoxyimino]-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-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 4206336) is (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-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-[(4-nitrophenyl)methoxyimino]-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-[(4-nitrophenyl)methoxyimino]-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(=NOCc4ccc([N+](=O)[O-])cc4)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-[(4-nitrophenyl)methoxyimino]-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 WBTVIUMSFLLOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57N5O15/c1-3-25-68-52-47(55(30-34-13-21-45-46(26-34)67-32-66-45)51(61)71-38-18-16-37(17-19-38)57(64)65)29-43(54-69-31-33-11-14-36(15-12-33)56(62)63)41-27-35(9-5-7-23-58)40(10-6-8-24-59)48(49(41)52)42-28-39(20-22-44(42)72-52)70-50(60)53-4-2/h3,11-22,26-28,35,40,47-49,58-59H,1,4-10,23-25,29-32H2,2H3,(H,53,60).

What are the key properties of (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate?

(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(ethylcarbamoyloxy)-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-10-yl]carbamate has a molecular weight of 992.05 g/mol, XLogP of 8.88, 22 rotatable bonds, 3 hydrogen bond donors, and 16 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-[(4-nitrophenyl)methoxyimino]-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 4206336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).