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

C65H85N3O12 — CID 4683042

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

2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 4683042) has the molecular formula C65H85N3O12 and a molecular weight of 1100.40 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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: 4683042
• Molecular Formula: C65H85N3O12
• Molecular Weight: 1100.40 g/mol
• Exact Mass: 1099.61
• IUPAC Name: 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)C32
• InChI: InChI=1S/C65H85N3O12/c1-3-5-6-7-8-9-10-11-12-21-34-66-63(71)79-52-31-33-57-55(42-52)61-53(29-20-23-36-70)51(28-19-22-35-69)41-54-56(67-78-46-49-26-17-14-18-27-49)43-60(65(80-57,62(54)61)77-37-4-2)68(44-50-30-32-58-59(40-50)76-47-75-58)64(72)74-39-38-73-45-48-24-15-13-16-25-48/h4,13-18,24-27,30-33,40-42,51,53,60-62,69-70H,2-3,5-12,19-23,28-29,34-39,43-47H2,1H3,(H,66,71)
• InChIKey: AWSXEHLDKFYXMI-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 176.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.40
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 4683042) is 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)C32.

What is the InChIKey of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 AWSXEHLDKFYXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H85N3O12/c1-3-5-6-7-8-9-10-11-12-21-34-66-63(71)79-52-31-33-57-55(42-52)61-53(29-20-23-36-70)51(28-19-22-35-69)41-54-56(67-78-46-49-26-17-14-18-27-49)43-60(65(80-57,62(54)61)77-37-4-2)68(44-50-30-32-58-59(40-50)76-47-75-58)64(72)74-39-38-73-45-48-24-15-13-16-25-48/h4,13-18,24-27,30-33,40-42,51,53,60-62,69-70H,2-3,5-12,19-23,28-29,34-39,43-47H2,1H3,(H,66,71).

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

2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 1100.40 g/mol, XLogP of 13.11, 34 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 4683042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).