[15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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

C63H65N5O14 — CID 3923942

About [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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

[15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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 3923942) has the molecular formula C63H65N5O14 and a molecular weight of 1116.23 g/mol. Its IUPAC name is [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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: [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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: 3923942
• Molecular Formula: C63H65N5O14
• Molecular Weight: 1116.23 g/mol
• Exact Mass: 1115.45
• IUPAC Name: [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1cccc4ccccc14)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C63H65N5O14/c1-4-34-79-63-58(66(39-45-15-11-14-43-12-5-6-16-50(43)45)59(71)31-22-41-18-23-46(24-19-41)67(73)74)38-55(65-80-40-42-20-25-47(26-21-42)68(75)76)52-35-44(13-7-9-32-69)51(17-8-10-33-70)60(61(52)63)53-36-49(28-30-56(53)82-63)81-62(72)64-54-29-27-48(77-2)37-57(54)78-3/h4-6,11-12,14-16,18-31,35-37,44,51,58,60-61,69-70H,1,7-10,13,17,32-34,38-40H2,2-3H3,(H,64,72)
• InChIKey: JUQBBCBYWBCLQK-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 243.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.23
LogP ≤ 5	11.86
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 [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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 [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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 3923942) is [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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 [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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 [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1cccc4ccccc14)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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 JUQBBCBYWBCLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65N5O14/c1-4-34-79-63-58(66(39-45-15-11-14-43-12-5-6-16-50(43)45)59(71)31-22-41-18-23-46(24-19-41)67(73)74)38-55(65-80-40-42-20-25-47(26-21-42)68(75)76)52-35-44(13-7-9-32-69)51(17-8-10-33-70)60(61(52)63)53-36-49(28-30-56(53)82-63)81-62(72)64-54-29-27-48(77-2)37-57(54)78-3/h4-6,11-12,14-16,18-31,35-37,44,51,58,60-61,69-70H,1,7-10,13,17,32-34,38-40H2,2-3H3,(H,64,72).

What are the key properties of [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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?

[15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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 1116.23 g/mol, XLogP of 11.86, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [15,16-bis(4-hydroxybutyl)-10-[naphthalen-1-ylmethyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-[(4-nitrophenyl)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 3923942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).