[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

C52H61BrO16 — CID 58142890

IUPAC[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
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(O)C1(Br)C(=O)c4c(OC(=O)c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)cc5)c5c(c(CC=C(C)C)c4OC321)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C52H61BrO16/c1-25(2)11-10-20-49(8)21-19-31-39(67-49)30(17-12-26(3)4)41-35(40(31)66-46(62)28-13-15-29(16-14-28)64-47-38(57)37(56)36(55)33(24-54)65-47)44(60)51(53)43(59)32-23-34-48(6,7)69-50(42(32)58,52(34,51)68-41)22-18-27(5)45(61)63-9/h11-16,18-19,21,32-34,36-38,43,47,54-57,59H,10,17,20,22-24H2,1-9H3/b27-18-/t32?,33-,34?,36-,37-,38-,43?,47-,49?,50?,51?,52?/m1/s1
InChIKeySERKOGMFBVFBPT-LXULOUKUSA-N
MW1021.95 g/mol
LogP5.59
Rot. Bonds13

About [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

[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 (PubChem CID 58142890) has the molecular formula C52H61BrO16 and a molecular weight of 1021.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58142890
Molecular FormulaC52H61BrO16
Molecular Weight1021.95 g/mol
Exact Mass1020.31
IUPAC Name[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
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(O)C1(Br)C(=O)c4c(OC(=O)c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)cc5)c5c(c(CC=C(C)C)c4OC321)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C52H61BrO16/c1-25(2)11-10-20-49(8)21-19-31-39(67-49)30(17-12-26(3)4)41-35(40(31)66-46(62)28-13-15-29(16-14-28)64-47-38(57)37(56)36(55)33(24-54)65-47)44(60)51(53)43(59)32-23-34-48(6,7)69-50(42(32)58,52(34,51)68-41)22-18-27(5)45(61)63-9/h11-16,18-19,21,32-34,36-38,43,47,54-57,59H,10,17,20,22-24H2,1-9H3/b27-18-/t32?,33-,34?,36-,37-,38-,43?,47-,49?,50?,51?,52?/m1/s1
InChIKeySERKOGMFBVFBPT-LXULOUKUSA-N
XLogP5.59
TPSA234.04 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.95
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(O)C1(Br)C(=O)c4c(OC(=O)c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)cc5)c5c(c(CC=C(C)C)c4OC321)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of [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?
The InChIKey is SERKOGMFBVFBPT-LXULOUKUSA-N. The full InChI is InChI=1S/C52H61BrO16/c1-25(2)11-10-20-49(8)21-19-31-39(67-49)30(17-12-26(3)4)41-35(40(31)66-46(62)28-13-15-29(16-14-28)64-47-38(57)37(56)36(55)33(24-54)65-47)44(60)51(53)43(59)32-23-34-48(6,7)69-50(42(32)58,52(34,51)68-41)22-18-27(5)45(61)63-9/h11-16,18-19,21,32-34,36-38,43,47,54-57,59H,10,17,20,22-24H2,1-9H3/b27-18-/t32?,33-,34?,36-,37-,38-,43?,47-,49?,50?,51?,52?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1021.95 g/mol, XLogP of 5.59, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58142890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).