[10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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

C63H85N3O10 — CID 3312738

About [10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 3312738) has the molecular formula C63H85N3O10 and a molecular weight of 1044.38 g/mol. Its IUPAC name is [10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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: 3312738
• Molecular Formula: C63H85N3O10
• Molecular Weight: 1044.38 g/mol
• Exact Mass: 1043.62
• IUPAC Name: [10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(C)(C)C)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C63H85N3O10/c1-8-10-11-12-13-14-15-16-17-31-58(69)66(43-46-28-24-27-44-25-18-19-29-49(44)46)57-42-54(65-76-62(3,4)5)51-39-45(26-20-22-36-67)50(30-21-23-37-68)59-52-40-48(33-35-55(52)75-63(57,60(51)59)73-38-9-2)74-61(70)64-53-34-32-47(71-6)41-56(53)72-7/h9,18-19,24-25,27-29,32-35,39-41,45,50,57,59-60,67-68H,2,8,10-17,20-23,26,30-31,36-38,42-43H2,1,3-7H3,(H,64,70)
• InChIKey: IWSONKHTQAFRQY-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.38
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 3312738) is [10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(C)(C)C)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of [10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 IWSONKHTQAFRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H85N3O10/c1-8-10-11-12-13-14-15-16-17-31-58(69)66(43-46-28-24-27-44-25-18-19-29-49(44)46)57-42-54(65-76-62(3,4)5)51-39-45(26-20-22-36-67)50(30-21-23-37-68)59-52-40-48(33-35-55(52)75-63(57,60(51)59)73-38-9-2)74-61(70)64-53-34-32-47(71-6)41-56(53)72-7/h9,18-19,24-25,27-29,32-35,39-41,45,50,57,59-60,67-68H,2,8,10-17,20-23,26,30-31,36-38,42-43H2,1,3-7H3,(H,64,70).

What are the key properties of [10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 1044.38 g/mol, XLogP of 13.85, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[dodecanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 3312738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).