[(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

C35H52O12 — CID 100942065

IUPAC[(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
SMILESCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C(C)CC)[C@@]3(OC(=O)C(C)C)[C@@H]([C@@H]4[C@H](C[C@H]3OC(C)=O)C4(C)C)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@@H]1C
InChIInChI=1S/C35H52O12/c1-12-17(5)30(40)45-28-25-26(44-23(38)13-2)18(6)15-34(25,42)31(41)33(11,46-20(8)37)27-24-21(32(24,9)10)14-22(43-19(7)36)35(27,28)47-29(39)16(3)4/h16-18,21-22,24-28,42H,12-15H2,1-11H3/t17?,18-,21-,22+,24-,25+,26-,27-,28+,33-,34+,35-/m0/s1
InChIKeyLXIPIKKEDKLQMF-RZXGMDQBSA-N
MW664.79 g/mol
LogP3.72
Rot. Bonds9

About [(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

[(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 (PubChem CID 100942065) has the molecular formula C35H52O12 and a molecular weight of 664.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID100942065
Molecular FormulaC35H52O12
Molecular Weight664.79 g/mol
Exact Mass664.35
IUPAC Name[(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
SMILESCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C(C)CC)[C@@]3(OC(=O)C(C)C)[C@@H]([C@@H]4[C@H](C[C@H]3OC(C)=O)C4(C)C)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@@H]1C
InChIInChI=1S/C35H52O12/c1-12-17(5)30(40)45-28-25-26(44-23(38)13-2)18(6)15-34(25,42)31(41)33(11,46-20(8)37)27-24-21(32(24,9)10)14-22(43-19(7)36)35(27,28)47-29(39)16(3)4/h16-18,21-22,24-28,42H,12-15H2,1-11H3/t17?,18-,21-,22+,24-,25+,26-,27-,28+,33-,34+,35-/m0/s1
InChIKeyLXIPIKKEDKLQMF-RZXGMDQBSA-N
XLogP3.72
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
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 [(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 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
[(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
[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
[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
[(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,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
[(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
[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
[12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 162855191
[(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
[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate
CID 134133802
(4-propanoyloxycyclohexyl) 2-methylbutanoate
CID 91531963

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C(C)CC)[C@@]3(OC(=O)C(C)C)[C@@H]([C@@H]4[C@H](C[C@H]3OC(C)=O)C4(C)C)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is LXIPIKKEDKLQMF-RZXGMDQBSA-N. The full InChI is InChI=1S/C35H52O12/c1-12-17(5)30(40)45-28-25-26(44-23(38)13-2)18(6)15-34(25,42)31(41)33(11,46-20(8)37)27-24-21(32(24,9)10)14-22(43-19(7)36)35(27,28)47-29(39)16(3)4/h16-18,21-22,24-28,42H,12-15H2,1-11H3/t17?,18-,21-,22+,24-,25+,26-,27-,28+,33-,34+,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 664.79 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 100942065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).