[(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate

C48H71NO9S — CID 170140266

IUPAC[(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate
SMILESCOC(CC1CCCC(C=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)CCC(CCC1CCC(OC(=S)Oc2ccc(N)cc2)CC1)OC=O
InChIInChI=1S/C48H71NO9S/c1-33(11-8-7-9-12-35(3)47(54-6)29-43-13-10-14-44(31-50)56-43)27-36(4)45(52)30-46(53)37(5)28-34(2)15-21-40(55-32-51)22-16-38-17-23-41(24-18-38)57-48(59)58-42-25-19-39(49)20-26-42/h7-9,11-12,19-20,25-26,28,31-34,36,38,40-41,43-44,46-47,53H,10,13-18,21-24,27,29-30,49H2,1-6H3/b9-7+,11-8+,35-12+,37-28+
InChIKeyHCUKDTKGEQYRDK-GYBGZFGISA-N
MW838.16 g/mol
LogP9.78
Rot. Bonds25

About [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate

[(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate (PubChem CID 170140266) has the molecular formula C48H71NO9S and a molecular weight of 838.16 g/mol. Its IUPAC name is [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate.

Molecular Properties

Compound Name[(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate
PubChem CID170140266
Molecular FormulaC48H71NO9S
Molecular Weight838.16 g/mol
Exact Mass837.48
IUPAC Name[(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate
SMILESCOC(CC1CCCC(C=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)CCC(CCC1CCC(OC(=S)Oc2ccc(N)cc2)CC1)OC=O
InChIInChI=1S/C48H71NO9S/c1-33(11-8-7-9-12-35(3)47(54-6)29-43-13-10-14-44(31-50)56-43)27-36(4)45(52)30-46(53)37(5)28-34(2)15-21-40(55-32-51)22-16-38-17-23-41(24-18-38)57-48(59)58-42-25-19-39(49)20-26-42/h7-9,11-12,19-20,25-26,28,31-34,36,38,40-41,43-44,46-47,53H,10,13-18,21-24,27,29-30,49H2,1-6H3/b9-7+,11-8+,35-12+,37-28+
InChIKeyHCUKDTKGEQYRDK-GYBGZFGISA-N
XLogP9.78
TPSA143.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.16
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate with MolForge

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Related Compounds

[(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
CID 170144368
[(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate
CID 170144558
[(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate
CID 143042000
methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate
CID 151069904
(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 138502447
(7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 59939285
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 10306827
(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one
CID 102082589
1-(4-cyclopropyloxyphenyl)-2-hydroxy-3-methylbutan-1-one
CID 103455440
2-cyclobutylethyl 3-(4-aminophenoxy)propanoate
CID 106203637
1-(4-cyclopropyloxyphenyl)-2-hydroxypentan-1-one
CID 103454073
cyclopentyl (2R)-2-[2-(4-aminophenyl)-2-oxoethyl]-4-methylpentanoate
CID 146709441

Frequently Asked Questions

What is the IUPAC name of [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate?
The IUPAC name of [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate (CID 170140266) is [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate.
What is the SMILES notation for [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate?
The canonical SMILES for [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate is COC(CC1CCCC(C=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)CCC(CCC1CCC(OC(=S)Oc2ccc(N)cc2)CC1)OC=O.
What is the InChIKey of [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate?
The InChIKey is HCUKDTKGEQYRDK-GYBGZFGISA-N. The full InChI is InChI=1S/C48H71NO9S/c1-33(11-8-7-9-12-35(3)47(54-6)29-43-13-10-14-44(31-50)56-43)27-36(4)45(52)30-46(53)37(5)28-34(2)15-21-40(55-32-51)22-16-38-17-23-41(24-18-38)57-48(59)58-42-25-19-39(49)20-26-42/h7-9,11-12,19-20,25-26,28,31-34,36,38,40-41,43-44,46-47,53H,10,13-18,21-24,27,29-30,49H2,1-6H3/b9-7+,11-8+,35-12+,37-28+.
What are the key properties of [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate?
[(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate has a molecular weight of 838.16 g/mol, XLogP of 9.78, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E,15E,17E,19E)-1-[4-(4-aminophenoxy)carbothioyloxycyclohexyl]-22-(6-formyloxan-2-yl)-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate is sourced from PubChem (CID 170140266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).