3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde

C45H53NO8S — CID 6628230

About 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde

3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde (PubChem CID 6628230) has the molecular formula C45H53NO8S and a molecular weight of 767.99 g/mol. Its IUPAC name is 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde.

Molecular Properties

• Compound Name: 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde
• PubChem CID: 6628230
• Molecular Formula: C45H53NO8S
• Molecular Weight: 767.99 g/mol
• Exact Mass: 767.35
• IUPAC Name: 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1Sc1ccccc1)[C@H]32
• InChI: InChI=1S/C45H53NO8S/c1-2-24-51-45-41(55-35-16-4-3-5-17-35)29-39(46-54-42-19-8-11-25-50-42)37-27-32(14-6-9-22-47)36(18-7-10-23-48)43(44(37)45)38-28-34(20-21-40(38)53-45)52-33-15-12-13-31(26-33)30-49/h2-5,12-13,15-17,20-21,26-28,30,32,36,41-44,47-48H,1,6-11,14,18-19,22-25,29H2/t32-,36+,41-,42?,43+,44+,45+/m0/s1
• InChIKey: CDLWUGVLSFOZSI-RLHRZVFCSA-N
• XLogP: 9.24
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.99
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The IUPAC name of 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde (CID 6628230) is 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde.

What is the SMILES notation for 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The canonical SMILES for 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1Sc1ccccc1)[C@H]32.

What is the InChIKey of 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The InChIKey is CDLWUGVLSFOZSI-RLHRZVFCSA-N. The full InChI is InChI=1S/C45H53NO8S/c1-2-24-51-45-41(55-35-16-4-3-5-17-35)29-39(46-54-42-19-8-11-25-50-42)37-27-32(14-6-9-22-47)36(18-7-10-23-48)43(44(37)45)38-28-34(20-21-40(38)53-45)52-33-15-12-13-31(26-33)30-49/h2-5,12-13,15-17,20-21,26-28,30,32,36,41-44,47-48H,1,6-11,14,18-19,22-25,29H2/t32-,36+,41-,42?,43+,44+,45+/m0/s1.

What are the key properties of 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde has a molecular weight of 767.99 g/mol, XLogP of 9.24, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde is sourced from PubChem (CID 6628230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).