[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

C54H87N3O10 — CID 6632473

About [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (PubChem CID 6632473) has the molecular formula C54H87N3O10 and a molecular weight of 938.30 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• PubChem CID: 6632473
• Molecular Formula: C54H87N3O10
• Molecular Weight: 938.30 g/mol
• Exact Mass: 937.64
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C54H87N3O10/c1-4-7-8-9-10-11-12-13-14-19-30-55-53(62)66-43-27-28-48-46(39-43)51-44(25-18-21-33-59)42(24-17-20-32-58)38-45-47(56-65-6-3)40-49(54(67-48,52(45)51)64-35-5-2)57(31-36-63-37-34-60)50(61)29-26-41-22-15-16-23-41/h5,27-28,38-39,41-42,44,49,51-52,58-60H,2,4,6-26,29-37,40H2,1,3H3,(H,55,62)/t42-,44+,49-,51+,52+,54+/m0/s1
• InChIKey: TWMDZBYPYVVKRW-PBYLLDORSA-N
• XLogP: 10.16
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.30
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	4
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 [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (CID 6632473) is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The InChIKey is TWMDZBYPYVVKRW-PBYLLDORSA-N. The full InChI is InChI=1S/C54H87N3O10/c1-4-7-8-9-10-11-12-13-14-19-30-55-53(62)66-43-27-28-48-46(39-43)51-44(25-18-21-33-59)42(24-17-20-32-58)38-45-47(56-65-6-3)40-49(54(67-48,52(45)51)64-35-5-2)57(31-36-63-37-34-60)50(61)29-26-41-22-15-16-23-41/h5,27-28,38-39,41-42,44,49,51-52,58-60H,2,4,6-26,29-37,40H2,1,3H3,(H,55,62)/t42-,44+,49-,51+,52+,54+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate has a molecular weight of 938.30 g/mol, XLogP of 10.16, 34 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 6632473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).