[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

C55H66O15 — CID 58142894

IUPAC[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
SMILESCCCCOC(=O)/C(C)=C\CC12OC(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/C55H66O15/c1-10-11-25-64-49(62)31(6)20-24-54-48(61)33-26-37-41(57)40-46(67-50(63)32-15-17-34(18-16-32)65-51-44(60)43(59)42(58)38(28-56)66-51)36-21-23-53(9,22-12-13-29(2)3)68-45(36)35(19-14-30(4)5)47(40)69-55(37,54)39(27-33)52(7,8)70-54/h13-18,20-21,23,26,33,38-39,42-44,51,56,58-60H,10-12,19,22,24-25,27-28H2,1-9H3/b31-20-/t33?,38-,39?,42-,43-,44-,51-,53?,54?,55?/m1/s1
InChIKeyHVXVJCZQFJANEU-FVCQCISWSA-N
MW967.12 g/mol
LogP7.19
Rot. Bonds16

About [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

[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 (PubChem CID 58142894) has the molecular formula C55H66O15 and a molecular weight of 967.12 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58142894
Molecular FormulaC55H66O15
Molecular Weight967.12 g/mol
Exact Mass966.44
IUPAC Name[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
SMILESCCCCOC(=O)/C(C)=C\CC12OC(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/C55H66O15/c1-10-11-25-64-49(62)31(6)20-24-54-48(61)33-26-37-41(57)40-46(67-50(63)32-15-17-34(18-16-32)65-51-44(60)43(59)42(58)38(28-56)66-51)36-21-23-53(9,22-12-13-29(2)3)68-45(36)35(19-14-30(4)5)47(40)69-55(37,54)39(27-33)52(7,8)70-54/h13-18,20-21,23,26,33,38-39,42-44,51,56,58-60H,10-12,19,22,24-25,27-28H2,1-9H3/b31-20-/t33?,38-,39?,42-,43-,44-,51-,53?,54?,55?/m1/s1
InChIKeyHVXVJCZQFJANEU-FVCQCISWSA-N
XLogP7.19
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCOC(=O)/C(C)=C\CC12OC(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-[(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?
The InChIKey is HVXVJCZQFJANEU-FVCQCISWSA-N. The full InChI is InChI=1S/C55H66O15/c1-10-11-25-64-49(62)31(6)20-24-54-48(61)33-26-37-41(57)40-46(67-50(63)32-15-17-34(18-16-32)65-51-44(60)43(59)42(58)38(28-56)66-51)36-21-23-53(9,22-12-13-29(2)3)68-45(36)35(19-14-30(4)5)47(40)69-55(37,54)39(27-33)52(7,8)70-54/h13-18,20-21,23,26,33,38-39,42-44,51,56,58-60H,10-12,19,22,24-25,27-28H2,1-9H3/b31-20-/t33?,38-,39?,42-,43-,44-,51-,53?,54?,55?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 967.12 g/mol, XLogP of 7.19, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58142894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).