(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol

C38H50N4O8 — CID 6627011

About (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol

(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (PubChem CID 6627011) has the molecular formula C38H50N4O8 and a molecular weight of 690.84 g/mol. Its IUPAC name is (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

Molecular Properties

• Compound Name: (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• PubChem CID: 6627011
• Molecular Formula: C38H50N4O8
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.36
• IUPAC Name: (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• SMILES: CCOC(OCC)c1cnnn1[C@H]1CC(=NOCc2ccccc2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23
• InChI: InChI=1S/C38H50N4O8/c1-3-47-37(48-4-2)32-23-39-41-42(32)34-22-31(40-49-24-25-12-6-5-7-13-25)29-20-26(14-8-10-18-43)28(15-9-11-19-44)35-30-21-27(45)16-17-33(30)50-38(34,46)36(29)35/h5-7,12-13,16-17,20-21,23,26,28,34-37,43-46H,3-4,8-11,14-15,18-19,22,24H2,1-2H3/t26-,28+,34-,35+,36+,38+/m0/s1
• InChIKey: VMWDYSMBLREMFW-KBIISXOQSA-N
• XLogP: 5.55
• TPSA: 160.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The IUPAC name of (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (CID 6627011) is (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

What is the SMILES notation for (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The canonical SMILES for (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is CCOC(OCC)c1cnnn1[C@H]1CC(=NOCc2ccccc2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23.

What is the InChIKey of (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The InChIKey is VMWDYSMBLREMFW-KBIISXOQSA-N. The full InChI is InChI=1S/C38H50N4O8/c1-3-47-37(48-4-2)32-23-39-41-42(32)34-22-31(40-49-24-25-12-6-5-7-13-25)29-20-26(14-8-10-18-43)28(15-9-11-19-44)35-30-21-27(45)16-17-33(30)50-38(34,46)36(29)35/h5-7,12-13,16-17,20-21,23,26,28,34-37,43-46H,3-4,8-11,14-15,18-19,22,24H2,1-2H3/t26-,28+,34-,35+,36+,38+/m0/s1.

What are the key properties of (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol has a molecular weight of 690.84 g/mol, XLogP of 5.55, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is sourced from PubChem (CID 6627011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).