[9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate

C35H52O12 — CID 163037945

IUPAC[9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate
SMILESCCCC(=O)OCC12C(OC(C)=O)CC3C(C1C(C)(OC(C)=O)C(=O)C1(O)CC(C)C(OC(=O)CC)C1C2OC(=O)C(C)C)C3(C)C
InChIInChI=1S/C35H52O12/c1-11-13-24(39)43-16-34-22(44-19(6)36)14-21-25(32(21,8)9)28(34)33(10,47-20(7)37)31(41)35(42)15-18(5)27(45-23(38)12-2)26(35)29(34)46-30(40)17(3)4/h17-18,21-22,25-29,42H,11-16H2,1-10H3
InChIKeyJWOFUUKFAADSRU-UHFFFAOYSA-N
MW664.79 g/mol
LogP3.72
Rot. Bonds10

About [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate

[9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate (PubChem CID 163037945) has the molecular formula C35H52O12 and a molecular weight of 664.79 g/mol. Its IUPAC name is [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate.

Molecular Properties

Compound Name[9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate
PubChem CID163037945
Molecular FormulaC35H52O12
Molecular Weight664.79 g/mol
Exact Mass664.35
IUPAC Name[9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate
SMILESCCCC(=O)OCC12C(OC(C)=O)CC3C(C1C(C)(OC(C)=O)C(=O)C1(O)CC(C)C(OC(=O)CC)C1C2OC(=O)C(C)C)C3(C)C
InChIInChI=1S/C35H52O12/c1-11-13-24(39)43-16-34-22(44-19(6)36)14-21-25(32(21,8)9)28(34)33(10,47-20(7)37)31(41)35(42)15-18(5)27(45-23(38)12-2)26(35)29(34)46-30(40)17(3)4/h17-18,21-22,25-29,42H,11-16H2,1-10H3
InChIKeyJWOFUUKFAADSRU-UHFFFAOYSA-N
XLogP3.72
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate with MolForge

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Related Compounds

[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl 2-methylpropanoate
CID 11802537
[4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate
CID 133052703
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-1-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate
CID 100942065
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate
CID 100942064
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-1,9,15-triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 100942069
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,7,15-triacetyloxy-1-(acetyloxymethyl)-9-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 134731880
[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
CID 12041105
[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate
CID 102429905
[1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
CID 85372637
[13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-9-(pyridine-3-carbonyloxy)-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] pyridine-3-carboxylate
CID 78117530
[(2R,3R,4S,5S,8R,9S,10R,11S,13S,16R)-4,8,15,16-tetraacetyloxy-5,9,12,12-tetramethyl-7-[(E)-2-methylbut-2-enoyl]oxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-2-yl] (E)-2-methylbut-2-enoate
CID 146034163
[(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
CID 102237976

Frequently Asked Questions

What is the IUPAC name of [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate?
The IUPAC name of [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate (CID 163037945) is [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate.
What is the SMILES notation for [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate?
The canonical SMILES for [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate is CCCC(=O)OCC12C(OC(C)=O)CC3C(C1C(C)(OC(C)=O)C(=O)C1(O)CC(C)C(OC(=O)CC)C1C2OC(=O)C(C)C)C3(C)C.
What is the InChIKey of [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate?
The InChIKey is JWOFUUKFAADSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O12/c1-11-13-24(39)43-16-34-22(44-19(6)36)14-21-25(32(21,8)9)28(34)33(10,47-20(7)37)31(41)35(42)15-18(5)27(45-23(38)12-2)26(35)29(34)46-30(40)17(3)4/h17-18,21-22,25-29,42H,11-16H2,1-10H3.
What are the key properties of [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate?
[9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate has a molecular weight of 664.79 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate is sourced from PubChem (CID 163037945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).