[(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

C34H42O10 — CID 164624680

IUPAC[(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
SMILESCCCC(=O)O[C@@]12[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C34H42O10/c1-7-8-27(38)44-34-28(31(34,4)5)22-14-21(17-35)16-32(40)25(13-18(2)29(32)39)33(22,41)19(3)30(34)43-26(37)12-10-20-9-11-23(36)24(15-20)42-6/h9-15,19,22,25,28,30,35-36,40-41H,7-8,16-17H2,1-6H3/b12-10+/t19-,22+,25-,28-,30-,32-,33-,34-/m1/s1
InChIKeyCAEHRMPLDSKDIT-LNLRAFSZSA-N
MW610.70 g/mol
LogP3.26
Rot. Bonds8

About [(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

[(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 (PubChem CID 164624680) has the molecular formula C34H42O10 and a molecular weight of 610.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164624680
Molecular FormulaC34H42O10
Molecular Weight610.70 g/mol
Exact Mass610.28
IUPAC Name[(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
SMILESCCCC(=O)O[C@@]12[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C34H42O10/c1-7-8-27(38)44-34-28(31(34,4)5)22-14-21(17-35)16-32(40)25(13-18(2)29(32)39)33(22,41)19(3)30(34)43-26(37)12-10-20-9-11-23(36)24(15-20)42-6/h9-15,19,22,25,28,30,35-36,40-41H,7-8,16-17H2,1-6H3/b12-10+/t19-,22+,25-,28-,30-,32-,33-,34-/m1/s1
InChIKeyCAEHRMPLDSKDIT-LNLRAFSZSA-N
XLogP3.26
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.70
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(1S,2S,6R,10S,11S,13S,14R,15R)-14-acetyloxy-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] hexanoate
CID 177489724
[1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate
CID 3504959
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 24837274
4-[[(1S,2S,6R,10S,13S,14R,15R)-13-(3-carboxypropanoyloxy)-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]oxy]-4-oxobutanoic acid
CID 11092953
[(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
[(1R,2R,6S,10R,11S,13R,14S,15S)-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] tetradecanoate
CID 90473613
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-nonadecanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
CID 166627447
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-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] benzoate
CID 71712507
2-[[(1S,2S,6R,10S,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]oxy]-2-oxoacetic acid
CID 10972843
[13-deca-4,7-dienoyloxy-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] benzoate
CID 78155484

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)O[C@@]12[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(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?
The InChIKey is CAEHRMPLDSKDIT-LNLRAFSZSA-N. The full InChI is InChI=1S/C34H42O10/c1-7-8-27(38)44-34-28(31(34,4)5)22-14-21(17-35)16-32(40)25(13-18(2)29(32)39)33(22,41)19(3)30(34)43-26(37)12-10-20-9-11-23(36)24(15-20)42-6/h9-15,19,22,25,28,30,35-36,40-41H,7-8,16-17H2,1-6H3/b12-10+/t19-,22+,25-,28-,30-,32-,33-,34-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.70 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164624680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).