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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide

C44H67N3O9 — CID 6636049

About 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide

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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide (PubChem CID 6636049) has the molecular formula C44H67N3O9 and a molecular weight of 782.03 g/mol. Its IUPAC name is 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide.

Molecular Properties

• Compound Name: 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide
• PubChem CID: 6636049
• Molecular Formula: C44H67N3O9
• Molecular Weight: 782.03 g/mol
• Exact Mass: 781.49
• IUPAC Name: 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide
• SMILES: C=CCO[C@@]12Oc3ccc(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C44H67N3O9/c1-3-25-55-44-40(47(21-26-53-28-24-50)41(51)17-14-32-10-4-5-11-32)31-38(45-52-2)36-29-33(12-6-8-22-48)35(13-7-9-23-49)42(43(36)44)37-30-34(15-16-39(37)56-44)54-27-20-46-18-19-46/h3,15-16,29-30,32-33,35,40,42-43,48-50H,1,4-14,17-28,31H2,2H3/t33-,35+,40-,42+,43+,44+/m0/s1
• InChIKey: RSAYQDSYDJXBPE-FCRMMYKKSA-N
• XLogP: 5.45
• TPSA: 142.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.03
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide?

The IUPAC name of 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide (CID 6636049) is 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide.

What is the SMILES notation for 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide?

The canonical SMILES for 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide is C=CCO[C@@]12Oc3ccc(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide?

The InChIKey is RSAYQDSYDJXBPE-FCRMMYKKSA-N. The full InChI is InChI=1S/C44H67N3O9/c1-3-25-55-44-40(47(21-26-53-28-24-50)41(51)17-14-32-10-4-5-11-32)31-38(45-52-2)36-29-33(12-6-8-22-48)35(13-7-9-23-49)42(43(36)44)37-30-34(15-16-39(37)56-44)54-27-20-46-18-19-46/h3,15-16,29-30,32-33,35,40,42-43,48-50H,1,4-14,17-28,31H2,2H3/t33-,35+,40-,42+,43+,44+/m0/s1.

What are the key properties of 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide?

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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide has a molecular weight of 782.03 g/mol, XLogP of 5.45, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide is sourced from PubChem (CID 6636049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).