[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate

C35H50O10 — CID 74071739

IUPAC[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate
SMILESCCCCCC=CC=CC(=O)OC1C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C35H50O10/c1-8-10-11-12-13-14-15-16-23(37)43-27-21(5)33(41)22-17-20(4)26(38)34(22,42)30(40)32(18-36)28(44-32)24(33)25-31(6,7)35(25,27)45-29(39)19(3)9-2/h13-17,19,21-22,24-25,27-28,30,36,40-42H,8-12,18H2,1-7H3
InChIKeyKKAOYUIAIHMKIQ-UHFFFAOYSA-N
MW630.78 g/mol
LogP2.95
Rot. Bonds11

About [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate

[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate (PubChem CID 74071739) has the molecular formula C35H50O10 and a molecular weight of 630.78 g/mol. Its IUPAC name is [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate.

Molecular Properties

Compound Name[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate
PubChem CID74071739
Molecular FormulaC35H50O10
Molecular Weight630.78 g/mol
Exact Mass630.34
IUPAC Name[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate
SMILESCCCCCC=CC=CC(=O)OC1C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C35H50O10/c1-8-10-11-12-13-14-15-16-23(37)43-27-21(5)33(41)22-17-20(4)26(38)34(22,42)30(40)32(18-36)28(44-32)24(33)25-31(6,7)35(25,27)45-29(39)19(3)9-2/h13-17,19,21-22,24-25,27-28,30,36,40-42H,8-12,18H2,1-7H3
InChIKeyKKAOYUIAIHMKIQ-UHFFFAOYSA-N
XLogP2.95
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.78
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate with MolForge

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Related Compounds

[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E)-deca-2,4-dienoate
CID 23627791
[5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate
CID 121391543
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate
CID 118922973
[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate
CID 118705845
[13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] tetradeca-2,4-dienoate
CID 85098289
[15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate
CID 75216382
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-deca-2,4-dienoate
CID 155543496
[(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate
CID 86304592
ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate
CID 162257986
[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate
CID 162907134
1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate
CID 86303965
[(1S,2R,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] tetradeca-2,4,6,8-tetraenoate
CID 163015159

Frequently Asked Questions

What is the IUPAC name of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate?
The IUPAC name of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate (CID 74071739) is [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate.
What is the SMILES notation for [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate?
The canonical SMILES for [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate is CCCCCC=CC=CC(=O)OC1C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC.
What is the InChIKey of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate?
The InChIKey is KKAOYUIAIHMKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O10/c1-8-10-11-12-13-14-15-16-23(37)43-27-21(5)33(41)22-17-20(4)26(38)34(22,42)30(40)32(18-36)28(44-32)24(33)25-31(6,7)35(25,27)45-29(39)19(3)9-2/h13-17,19,21-22,24-25,27-28,30,36,40-42H,8-12,18H2,1-7H3.
What are the key properties of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate?
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate has a molecular weight of 630.78 g/mol, XLogP of 2.95, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate is sourced from PubChem (CID 74071739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).