[(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H34O9 — CID 91573343

IUPAC[(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@@]4(OC(=O)C=Cc5ccc(O)c(O)c5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C29H34O9/c1-14-9-21-27(36,24(14)34)12-17(13-30)10-18-23-26(3,4)29(23,25(35)15(2)28(18,21)37)38-22(33)8-6-16-5-7-19(31)20(32)11-16/h5-11,15,18,21,23,25,30-32,35-37H,12-13H2,1-4H3/t15-,18+,21-,23-,25-,27-,28-,29+/m1/s1
InChIKeyXSVBEMPAEONBHD-CMDHRCJISA-N
MW526.58 g/mol
LogP1.61
Rot. Bonds4

About [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 91573343) has the molecular formula C29H34O9 and a molecular weight of 526.58 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID91573343
Molecular FormulaC29H34O9
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name[(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@@]4(OC(=O)C=Cc5ccc(O)c(O)c5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C29H34O9/c1-14-9-21-27(36,24(14)34)12-17(13-30)10-18-23-26(3,4)29(23,25(35)15(2)28(18,21)37)38-22(33)8-6-16-5-7-19(31)20(32)11-16/h5-11,15,18,21,23,25,30-32,35-37H,12-13H2,1-4H3/t15-,18+,21-,23-,25-,27-,28-,29+/m1/s1
InChIKeyXSVBEMPAEONBHD-CMDHRCJISA-N
XLogP1.61
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(1S,2R,6R,10R,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 162926500
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-14-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate
CID 164624680
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 172877302
[(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 133126529
[(1S,2S,6R,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 6612758
[(1S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 146262747
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10673566
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 98943036
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate
CID 172877235
(1S,2R,6S,10R,11S,13R,14R,15S)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 162948509
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 166510709
[13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 71694441

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 91573343) is [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@@]4(OC(=O)C=Cc5ccc(O)c(O)c5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is XSVBEMPAEONBHD-CMDHRCJISA-N. The full InChI is InChI=1S/C29H34O9/c1-14-9-21-27(36,24(14)34)12-17(13-30)10-18-23-26(3,4)29(23,25(35)15(2)28(18,21)37)38-22(33)8-6-16-5-7-19(31)20(32)11-16/h5-11,15,18,21,23,25,30-32,35-37H,12-13H2,1-4H3/t15-,18+,21-,23-,25-,27-,28-,29+/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 526.58 g/mol, XLogP of 1.61, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13R,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 91573343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).