2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate

C36H52ClN3O9 — CID 6628725

About 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate

2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate (PubChem CID 6628725) has the molecular formula C36H52ClN3O9 and a molecular weight of 706.28 g/mol. Its IUPAC name is 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate
• PubChem CID: 6628725
• Molecular Formula: C36H52ClN3O9
• Molecular Weight: 706.28 g/mol
• Exact Mass: 705.34
• IUPAC Name: 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)OCCCl)[C@H]32
• InChI: InChI=1S/C36H52ClN3O9/c1-5-19-46-36-31(40(4)35(44)45-20-16-37)23-29(39-47-7-3)27-21-24(12-8-10-17-41)26(13-9-11-18-42)32(33(27)36)28-22-25(14-15-30(28)49-36)48-34(43)38-6-2/h5,14-15,21-22,24,26,31-33,41-42H,1,6-13,16-20,23H2,2-4H3,(H,38,43)/t24-,26+,31-,32+,33+,36+/m0/s1
• InChIKey: QZTBKHCAUFFFER-MKTCUXQVSA-N
• XLogP: 5.76
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.28
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate?

The IUPAC name of 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate (CID 6628725) is 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate.

What is the SMILES notation for 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate?

The canonical SMILES for 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)OCCCl)[C@H]32.

What is the InChIKey of 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate?

The InChIKey is QZTBKHCAUFFFER-MKTCUXQVSA-N. The full InChI is InChI=1S/C36H52ClN3O9/c1-5-19-46-36-31(40(4)35(44)45-20-16-37)23-29(39-47-7-3)27-21-24(12-8-10-17-41)26(13-9-11-18-42)32(33(27)36)28-22-25(14-15-30(28)49-36)48-34(43)38-6-2/h5,14-15,21-22,24,26,31-33,41-42H,1,6-13,16-20,23H2,2-4H3,(H,38,43)/t24-,26+,31-,32+,33+,36+/m0/s1.

What are the key properties of 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate?

2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate has a molecular weight of 706.28 g/mol, XLogP of 5.76, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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-10-yl]-N-methylcarbamate is sourced from PubChem (CID 6628725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).