[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate

C34H36O13 — CID 138105901

IUPAC[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate
SMILESCC/C=C/C=C/C(=O)O[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)CC(C)=C[C@@]2(O)C[C@@H]4O)O[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C34H36O13/c1-5-6-7-8-9-25(38)46-22-13-21(44-17(3)28(22)45-18(4)35)19-10-11-20-26(27(19)39)30(41)32-24(37)15-31(42)14-16(2)12-23(36)33(31,43)34(32,47-32)29(20)40/h6-11,14,17,21-22,24,28,37,39,42-43H,5,12-13,15H2,1-4H3/b7-6+,9-8+/t17-,21-,22-,24+,28-,31-,32+,33-,34-/m1/s1
InChIKeyIBVQCIZXFYGYFL-KIKVMWPESA-N
MW652.65 g/mol
LogP1.64
Rot. Bonds6

About [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate

[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate (PubChem CID 138105901) has the molecular formula C34H36O13 and a molecular weight of 652.65 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate
PubChem CID138105901
Molecular FormulaC34H36O13
Molecular Weight652.65 g/mol
Exact Mass652.22
IUPAC Name[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate
SMILESCC/C=C/C=C/C(=O)O[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)CC(C)=C[C@@]2(O)C[C@@H]4O)O[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C34H36O13/c1-5-6-7-8-9-25(38)46-22-13-21(44-17(3)28(22)45-18(4)35)19-10-11-20-26(27(19)39)30(41)32-24(37)15-31(42)14-16(2)12-23(36)33(31,43)34(32,47-32)29(20)40/h6-11,14,17,21-22,24,28,37,39,42-43H,5,12-13,15H2,1-4H3/b7-6+,9-8+/t17-,21-,22-,24+,28-,31-,32+,33-,34-/m1/s1
InChIKeyIBVQCIZXFYGYFL-KIKVMWPESA-N
XLogP1.64
TPSA206.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate?
The IUPAC name of [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate (CID 138105901) is [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate.
What is the SMILES notation for [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate?
The canonical SMILES for [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate is CC/C=C/C=C/C(=O)O[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)CC(C)=C[C@@]2(O)C[C@@H]4O)O[C@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate?
The InChIKey is IBVQCIZXFYGYFL-KIKVMWPESA-N. The full InChI is InChI=1S/C34H36O13/c1-5-6-7-8-9-25(38)46-22-13-21(44-17(3)28(22)45-18(4)35)19-10-11-20-26(27(19)39)30(41)32-24(37)15-31(42)14-16(2)12-23(36)33(31,43)34(32,47-32)29(20)40/h6-11,14,17,21-22,24,28,37,39,42-43H,5,12-13,15H2,1-4H3/b7-6+,9-8+/t17-,21-,22-,24+,28-,31-,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate?
[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate has a molecular weight of 652.65 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7S,9S,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-5,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E)-hepta-2,4-dienoate is sourced from PubChem (CID 138105901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).