[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C52H60O15 — CID 123504322

IUPAC[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC(=O)c6ccc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)cc6)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIInChI=1S/C52H60O15/c1-26(2)11-10-20-50(8)21-19-33-42(65-50)32(17-12-27(3)4)44-37(43(33)64-47(60)29-13-15-31(16-14-29)62-48-41(57)40(56)39(55)35(25-53)63-48)38(54)34-23-30-24-36-49(6,7)67-51(45(30)58,52(34,36)66-44)22-18-28(5)46(59)61-9/h11-16,18-19,21,23,30,35-36,39-41,48,53,55-57H,10,17,20,22,24-25H2,1-9H3/t30?,35-,36?,39-,40-,41-,48-,50?,51?,52?/m1/s1
InChIKeyIPCGAEZUAQSWBU-VDCWPOTHSA-N
MW925.04 g/mol
LogP6.02
Rot. Bonds13

About [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 123504322) has the molecular formula C52H60O15 and a molecular weight of 925.04 g/mol. Its IUPAC name is [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID123504322
Molecular FormulaC52H60O15
Molecular Weight925.04 g/mol
Exact Mass924.39
IUPAC Name[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC(=O)c6ccc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)cc6)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIInChI=1S/C52H60O15/c1-26(2)11-10-20-50(8)21-19-33-42(65-50)32(17-12-27(3)4)44-37(43(33)64-47(60)29-13-15-31(16-14-29)62-48-41(57)40(56)39(55)35(25-53)63-48)38(54)34-23-30-24-36-49(6,7)67-51(45(30)58,52(34,36)66-44)22-18-28(5)46(59)61-9/h11-16,18-19,21,23,30,35-36,39-41,48,53,55-57H,10,17,20,22,24-25H2,1-9H3/t30?,35-,36?,39-,40-,41-,48-,50?,51?,52?/m1/s1
InChIKeyIPCGAEZUAQSWBU-VDCWPOTHSA-N
XLogP6.02
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.04
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate with MolForge

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Related Compounds

[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 123741398
[19-[(Z)-4-butoxy-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 58142894
[19-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
CID 58142966
[19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate
CID 58143009
[15-bromo-16-hydroxy-19-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 58142890
(Z)-N-(2,6-dioxopiperidin-3-yl)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enamide
CID 25134785
[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 123968180
[19-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
CID 123194055
(E)-4-[12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 6153621
(E)-4-[(1S,2S,8S,17S,19S)-12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 99647345
[19-[(Z)-4-[[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-[[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]propanoate
CID 58142942
methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enoate
CID 123792167

Frequently Asked Questions

What is the IUPAC name of [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 123504322) is [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC(=O)c6ccc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)cc6)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O.
What is the InChIKey of [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is IPCGAEZUAQSWBU-VDCWPOTHSA-N. The full InChI is InChI=1S/C52H60O15/c1-26(2)11-10-20-50(8)21-19-33-42(65-50)32(17-12-27(3)4)44-37(43(33)64-47(60)29-13-15-31(16-14-29)62-48-41(57)40(56)39(55)35(25-53)63-48)38(54)34-23-30-24-36-49(6,7)67-51(45(30)58,52(34,36)66-44)22-18-28(5)46(59)61-9/h11-16,18-19,21,23,30,35-36,39-41,48,53,55-57H,10,17,20,22,24-25H2,1-9H3/t30?,35-,36?,39-,40-,41-,48-,50?,51?,52?/m1/s1.
What are the key properties of [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 925.04 g/mol, XLogP of 6.02, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 123504322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).