(11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate

C34H38O11 — CID 74337028

IUPAC(11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate
SMILESCOc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C(OC(C)=O)C(C)C(C)(O)C2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3
InChIKeyHCRDYSMLGNXTDO-UHFFFAOYSA-N
MW622.67 g/mol
LogP5.40
Rot. Bonds9

About (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate

(11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate (PubChem CID 74337028) has the molecular formula C34H38O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate
PubChem CID74337028
Molecular FormulaC34H38O11
Molecular Weight622.67 g/mol
Exact Mass622.24
IUPAC Name(11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate
SMILESCOc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C(OC(C)=O)C(C)C(C)(O)C2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3
InChIKeyHCRDYSMLGNXTDO-UHFFFAOYSA-N
XLogP5.40
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(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
[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
[(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
[(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
[(9R,10R,11S)-3-hydroxy-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-11-yl] 3-phenylprop-2-enoate
CID 162930136
(3,9,11-trihydroxy-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) benzoate
CID 74412908
[(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 14605168
[(8S,9R,10S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 125041175
[(8S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 171318126
[(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate
CID 45484597
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634

Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate?
The IUPAC name of (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate (CID 74337028) is (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate.
What is the SMILES notation for (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate?
The canonical SMILES for (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate is COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C(OC(C)=O)C(C)C(C)(O)C2OC(=O)C=Cc1ccccc1.
What is the InChIKey of (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate?
The InChIKey is HCRDYSMLGNXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3.
What are the key properties of (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate?
(11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate has a molecular weight of 622.67 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 3-phenylprop-2-enoate is sourced from PubChem (CID 74337028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).