3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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

C41H47NO7S — CID 3306473

IUPAC3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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
SMILESC=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1Sc1ccccc1)C32
InChIInChI=1S/C41H47NO7S/c1-3-22-47-41-38(50-32-15-5-4-6-16-32)26-36(42-46-2)34-24-29(13-7-9-20-43)33(17-8-10-21-44)39(40(34)41)35-25-31(18-19-37(35)49-41)48-30-14-11-12-28(23-30)27-45/h3-6,11-12,14-16,18-19,23-25,27,29,33,38-40,43-44H,1,7-10,13,17,20-22,26H2,2H3
InChIKeyABWILQBGCWZNLN-UHFFFAOYSA-N
MW697.89 g/mol
LogP8.35
Rot. Bonds17

About 3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 3306473) has the molecular formula C41H47NO7S and a molecular weight of 697.89 g/mol. Its IUPAC name is 3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 Name3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 CID3306473
Molecular FormulaC41H47NO7S
Molecular Weight697.89 g/mol
Exact Mass697.31
IUPAC Name3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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
SMILESC=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1Sc1ccccc1)C32
InChIInChI=1S/C41H47NO7S/c1-3-22-47-41-38(50-32-15-5-4-6-16-32)26-36(42-46-2)34-24-29(13-7-9-20-43)33(17-8-10-21-44)39(40(34)41)35-25-31(18-19-37(35)49-41)48-30-14-11-12-28(23-30)27-45/h3-6,11-12,14-16,18-19,23-25,27,29,33,38-40,43-44H,1,7-10,13,17,20-22,26H2,2H3
InChIKeyABWILQBGCWZNLN-UHFFFAOYSA-N
XLogP8.35
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.89
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide
CID 6628377
4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
CID 6628360
4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
CID 6628272
4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
CID 6627755
4-[12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
CID 4272692
4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
CID 4540503
N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide
CID 4046149
methyl N-[4-(3-formylphenoxy)-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]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 3250065
3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde
CID 4529990
5-[[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-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]oxy]-2-methoxybenzaldehyde
CID 6628274
5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde
CID 4004430

Frequently Asked Questions

What is the IUPAC name of 3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 3306473) is 3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1Sc1ccccc1)C32.
What is the InChIKey of 3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 ABWILQBGCWZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47NO7S/c1-3-22-47-41-38(50-32-15-5-4-6-16-32)26-36(42-46-2)34-24-29(13-7-9-20-43)33(17-8-10-21-44)39(40(34)41)35-25-31(18-19-37(35)49-41)48-30-14-11-12-28(23-30)27-45/h3-6,11-12,14-16,18-19,23-25,27,29,33,38-40,43-44H,1,7-10,13,17,20-22,26H2,2H3.
What are the key properties of 3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 697.89 g/mol, XLogP of 8.35, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 3306473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).