[10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate

C49H77N3O10 — CID 5217561

About [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate

[10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate (PubChem CID 5217561) has the molecular formula C49H77N3O10 and a molecular weight of 868.17 g/mol. Its IUPAC name is [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate
• PubChem CID: 5217561
• Molecular Formula: C49H77N3O10
• Molecular Weight: 868.17 g/mol
• Exact Mass: 867.56
• IUPAC Name: [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCOCCO)C(=O)C1CC1)C32
• InChI: InChI=1S/C49H77N3O10/c1-4-6-7-8-9-10-11-12-13-16-25-50-48(57)61-38-23-24-43-41(34-38)45-39(20-15-18-28-54)37(19-14-17-27-53)33-40-42(51-58-3)35-44(49(62-43,46(40)45)60-30-5-2)52(26-31-59-32-29-55)47(56)36-21-22-36/h5,23-24,33-34,36-37,39,44-46,53-55H,2,4,6-22,25-32,35H2,1,3H3,(H,50,57)
• InChIKey: OYDQMSCJAVDNRC-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.17
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate?

The IUPAC name of [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate (CID 5217561) is [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate?

The canonical SMILES for [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCOCCO)C(=O)C1CC1)C32.

What is the InChIKey of [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate?

The InChIKey is OYDQMSCJAVDNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H77N3O10/c1-4-6-7-8-9-10-11-12-13-16-25-50-48(57)61-38-23-24-43-41(34-38)45-39(20-15-18-28-54)37(19-14-17-27-53)33-40-42(51-58-3)35-44(49(62-43,46(40)45)60-30-5-2)52(26-31-59-32-29-55)47(56)36-21-22-36/h5,23-24,33-34,36-37,39,44-46,53-55H,2,4,6-22,25-32,35H2,1,3H3,(H,50,57).

What are the key properties of [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate?

[10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate has a molecular weight of 868.17 g/mol, XLogP of 8.21, 31 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 5217561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).