2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate

C55H80ClN3O11 — CID 5149148

About 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate

2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate (PubChem CID 5149148) has the molecular formula C55H80ClN3O11 and a molecular weight of 994.71 g/mol. Its IUPAC name is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate
• PubChem CID: 5149148
• Molecular Formula: C55H80ClN3O11
• Molecular Weight: 994.71 g/mol
• Exact Mass: 993.55
• IUPAC Name: 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32
• InChI: InChI=1S/C55H80ClN3O11/c1-6-8-9-10-11-12-13-14-15-18-28-57-52(62)68-41-24-26-46-44(35-41)50-42(22-17-20-30-61)40(21-16-19-29-60)34-43-45(58-70-54(3,4)5)36-49(55(69-46,51(43)50)67-31-7-2)59(53(63)64-32-27-56)37-39-23-25-47-48(33-39)66-38-65-47/h7,23-26,33-35,40,42,49-51,60-61H,2,6,8-22,27-32,36-38H2,1,3-5H3,(H,57,62)
• InChIKey: XBFWWZCNXIMRLP-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.71
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
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-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate?

The IUPAC name of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate (CID 5149148) is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate.

What is the SMILES notation for 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate?

The canonical SMILES for 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32.

What is the InChIKey of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate?

The InChIKey is XBFWWZCNXIMRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80ClN3O11/c1-6-8-9-10-11-12-13-14-15-18-28-57-52(62)68-41-24-26-46-44(35-41)50-42(22-17-20-30-61)40(21-16-19-29-60)34-43-45(58-70-54(3,4)5)36-49(55(69-46,51(43)50)67-31-7-2)59(53(63)64-32-27-56)37-39-23-25-47-48(33-39)66-38-65-47/h7,23-26,33-35,40,42,49-51,60-61H,2,6,8-22,27-32,36-38H2,1,3-5H3,(H,57,62).

What are the key properties of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate?

2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate has a molecular weight of 994.71 g/mol, XLogP of 11.73, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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-10-yl]carbamate is sourced from PubChem (CID 5149148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).