(11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate

C29H34O11 — CID 162919694

IUPAC(11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)C(OC(C)=O)C(C)C1(C)O
InChIInChI=1S/C29H34O11/c1-9-13(2)28(32)40-27-17-11-18(34-6)25(35-7)26(36-8)21(17)20-16(10-19-24(22(20)31)38-12-37-19)23(39-15(4)30)14(3)29(27,5)33/h9-11,14,23,27,31,33H,12H2,1-8H3
InChIKeyLDZKECBAGCLYOT-UHFFFAOYSA-N
MW558.58 g/mol
LogP4.37
Rot. Bonds6

About (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate

(11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate (PubChem CID 162919694) has the molecular formula C29H34O11 and a molecular weight of 558.58 g/mol. Its IUPAC name is (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
PubChem CID162919694
Molecular FormulaC29H34O11
Molecular Weight558.58 g/mol
Exact Mass558.21
IUPAC Name(11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)C(OC(C)=O)C(C)C1(C)O
InChIInChI=1S/C29H34O11/c1-9-13(2)28(32)40-27-17-11-18(34-6)25(35-7)26(36-8)21(17)20-16(10-19-24(22(20)31)38-12-37-19)23(39-15(4)30)14(3)29(27,5)33/h9-11,14,23,27,31,33H,12H2,1-8H3
InChIKeyLDZKECBAGCLYOT-UHFFFAOYSA-N
XLogP4.37
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate with MolForge

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Related Compounds

[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
CID 154723657
[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
CID 154723680
[(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate
CID 162862673
[(8S,9R,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 45484624
[(8R,9S,10S,11S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 162843597
[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(3-phenylprop-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate
CID 162843596
[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
CID 10077212
[(8R,9R,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 102189868
[(9R,10R,11R)-10-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbut-2-enoate
CID 170924365
[(8S,9R,10R)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate
CID 162958467
[(11R,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] 2-methylbut-2-enoate
CID 3001654
[3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 162963764

Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate?
The IUPAC name of (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate (CID 162919694) is (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate?
The canonical SMILES for (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)C(OC(C)=O)C(C)C1(C)O.
What is the InChIKey of (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate?
The InChIKey is LDZKECBAGCLYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O11/c1-9-13(2)28(32)40-27-17-11-18(34-6)25(35-7)26(36-8)21(17)20-16(10-19-24(22(20)31)38-12-37-19)23(39-15(4)30)14(3)29(27,5)33/h9-11,14,23,27,31,33H,12H2,1-8H3.
What are the key properties of (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate?
(11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate has a molecular weight of 558.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162919694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).