2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate

C43H56ClN3O10 — CID 6635616

About 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate

2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate (PubChem CID 6635616) has the molecular formula C43H56ClN3O10 and a molecular weight of 810.38 g/mol. Its IUPAC name is 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate
• PubChem CID: 6635616
• Molecular Formula: C43H56ClN3O10
• Molecular Weight: 810.38 g/mol
• Exact Mass: 809.37
• IUPAC Name: 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)[C@H]32
• InChI: InChI=1S/C43H56ClN3O10/c1-3-20-56-43-39(47(42(50)53-21-14-44)27-29-10-12-37-38(23-29)55-28-54-37)26-35(45-51-2)33-24-30(8-4-6-18-48)32(9-5-7-19-49)40(41(33)43)34-25-31(11-13-36(34)57-43)52-22-17-46-15-16-46/h3,10-13,23-25,30,32,39-41,48-49H,1,4-9,14-22,26-28H2,2H3/t30-,32+,39-,40+,41+,43+/m0/s1
• InChIKey: IURDMOUYRAPQFH-ZRBKNQOJSA-N
• XLogP: 6.25
• TPSA: 140.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.38
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate?

The IUPAC name of 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate (CID 6635616) is 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate.

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

The canonical SMILES for 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate is C=CCO[C@@]12Oc3ccc(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)[C@H]32.

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

The InChIKey is IURDMOUYRAPQFH-ZRBKNQOJSA-N. The full InChI is InChI=1S/C43H56ClN3O10/c1-3-20-56-43-39(47(42(50)53-21-14-44)27-29-10-12-37-38(23-29)55-28-54-37)26-35(45-51-2)33-24-30(8-4-6-18-48)32(9-5-7-19-49)40(41(33)43)34-25-31(11-13-36(34)57-43)52-22-17-46-15-16-46/h3,10-13,23-25,30,32,39-41,48-49H,1,4-9,14-22,26-28H2,2H3/t30-,32+,39-,40+,41+,43+/m0/s1.

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

2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate has a molecular weight of 810.38 g/mol, XLogP of 6.25, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate is sourced from PubChem (CID 6635616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).