2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C52H82ClN3O12 — CID 6635268

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

2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 6635268) has the molecular formula C52H82ClN3O12 and a molecular weight of 976.69 g/mol. Its IUPAC name is 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 6635268
• Molecular Formula: C52H82ClN3O12
• Molecular Weight: 976.69 g/mol
• Exact Mass: 975.56
• IUPAC Name: 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCOCCO)C(=O)OCCCl)[C@H]32
• InChI: InChI=1S/C52H82ClN3O12/c1-3-5-6-7-8-9-10-11-12-16-26-54-50(60)66-40-23-24-45-43(37-40)48-41(21-14-18-29-58)39(20-13-17-28-57)36-42-44(55-68-47-22-15-19-32-63-47)38-46(52(67-45,49(42)48)65-31-4-2)56(27-34-62-35-30-59)51(61)64-33-25-53/h4,23-24,36-37,39,41,46-49,57-59H,2-3,5-22,25-35,38H2,1H3,(H,54,60)/t39-,41+,46-,47?,48+,49+,52+/m0/s1
• InChIKey: YILJYSVCTQQQOH-YAPCQFISSA-N
• XLogP: 9.54
• TPSA: 187.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.69
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 6635268) is 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

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

The canonical SMILES for 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCOCCO)C(=O)OCCCl)[C@H]32.

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

The InChIKey is YILJYSVCTQQQOH-YAPCQFISSA-N. The full InChI is InChI=1S/C52H82ClN3O12/c1-3-5-6-7-8-9-10-11-12-16-26-54-50(60)66-40-23-24-45-43(37-40)48-41(21-14-18-29-58)39(20-13-17-28-57)36-42-44(55-68-47-22-15-19-32-63-47)38-46(52(67-45,49(42)48)65-31-4-2)56(27-34-62-35-30-59)51(61)64-33-25-53/h4,23-24,36-37,39,41,46-49,57-59H,2-3,5-22,25-35,38H2,1H3,(H,54,60)/t39-,41+,46-,47?,48+,49+,52+/m0/s1.

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

2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 976.69 g/mol, XLogP of 9.54, 33 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 6635268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).