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

C38H49NO6S — CID 4272692

IUPAC4-[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
SMILESC=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCC)CC(Sc4ccccc4)C(OCC=C)(O2)C31
InChIInChI=1S/C38H49NO6S/c1-4-22-42-28-18-19-34-32(25-28)36-30(17-11-13-21-41)27(14-10-12-20-40)24-31-33(39-44-6-3)26-35(46-29-15-8-7-9-16-29)38(45-34,37(31)36)43-23-5-2/h4-5,7-9,15-16,18-19,24-25,27,30,35-37,40-41H,1-2,6,10-14,17,20-23,26H2,3H3
InChIKeyNUQKSEAWSCECDW-UHFFFAOYSA-N
MW647.88 g/mol
LogP7.70
Rot. Bonds18

About 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

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 (PubChem CID 4272692) has the molecular formula C38H49NO6S and a molecular weight of 647.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID4272692
Molecular FormulaC38H49NO6S
Molecular Weight647.88 g/mol
Exact Mass647.33
IUPAC Name4-[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
SMILESC=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCC)CC(Sc4ccccc4)C(OCC=C)(O2)C31
InChIInChI=1S/C38H49NO6S/c1-4-22-42-28-18-19-34-32(25-28)36-30(17-11-13-21-41)27(14-10-12-20-40)24-31-33(39-44-6-3)26-35(46-29-15-8-7-9-16-29)38(45-34,37(31)36)43-23-5-2/h4-5,7-9,15-16,18-19,24-25,27,30,35-37,40-41H,1-2,6,10-14,17,20-23,26H2,3H3
InChIKeyNUQKSEAWSCECDW-UHFFFAOYSA-N
XLogP7.70
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.88
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-phenylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol
CID 6627119
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-10-ethylsulfanyl-16-(4-hydroxybutyl)-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 5026036
4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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 6626326
4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6626247
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
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
N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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 3913558
4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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 5108405
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
N-[4-[[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 6627782
4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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 3884284

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCC)CC(Sc4ccccc4)C(OCC=C)(O2)C31.
What is the InChIKey of 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?
The InChIKey is NUQKSEAWSCECDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NO6S/c1-4-22-42-28-18-19-34-32(25-28)36-30(17-11-13-21-41)27(14-10-12-20-40)24-31-33(39-44-6-3)26-35(46-29-15-8-7-9-16-29)38(45-34,37(31)36)43-23-5-2/h4-5,7-9,15-16,18-19,24-25,27,30,35-37,40-41H,1-2,6,10-14,17,20-23,26H2,3H3.
What are the key properties of 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?
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 has a molecular weight of 647.88 g/mol, XLogP of 7.70, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4272692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).