[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate

C49H69N3O10 — CID 6633907

About [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate (PubChem CID 6633907) has the molecular formula C49H69N3O10 and a molecular weight of 860.10 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate
• PubChem CID: 6633907
• Molecular Formula: C49H69N3O10
• Molecular Weight: 860.10 g/mol
• Exact Mass: 859.50
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C49H69N3O10/c1-3-28-59-49-44(52(24-29-58-30-27-55)45(56)23-20-35-14-8-9-15-35)33-42(51-60-34-36-16-6-5-7-17-36)40-31-37(18-10-12-25-53)39(19-11-13-26-54)46(47(40)49)41-32-38(21-22-43(41)62-49)61-48(57)50-4-2/h3,5-7,16-17,21-22,31-32,35,37,39,44,46-47,53-55H,1,4,8-15,18-20,23-30,33-34H2,2H3,(H,50,57)/t37-,39+,44-,46+,47+,49+/m0/s1
• InChIKey: IQMJKAPTIWCVQG-HBLMVZAGSA-N
• XLogP: 7.44
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.10
LogP ≤ 5	7.44
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 [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate (CID 6633907) is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate?

The InChIKey is IQMJKAPTIWCVQG-HBLMVZAGSA-N. The full InChI is InChI=1S/C49H69N3O10/c1-3-28-59-49-44(52(24-29-58-30-27-55)45(56)23-20-35-14-8-9-15-35)33-42(51-60-34-36-16-6-5-7-17-36)40-31-37(18-10-12-25-53)39(19-11-13-26-54)46(47(40)49)41-32-38(21-22-43(41)62-49)61-48(57)50-4-2/h3,5-7,16-17,21-22,31-32,35,37,39,44,46-47,53-55H,1,4,8-15,18-20,23-30,33-34H2,2H3,(H,50,57)/t37-,39+,44-,46+,47+,49+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate?

[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate has a molecular weight of 860.10 g/mol, XLogP of 7.44, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-ethylcarbamate is sourced from PubChem (CID 6633907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).