[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C31H48O10 — CID 162942557

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C2CCC3C4(C)CCCC(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C4CCC3(C2)C1OC(=O)CC(C)(C)O
InChIInChI=1S/C31H48O10/c1-16-17-7-8-20-29(4)10-6-11-30(5,27(37)41-26-24(36)23(35)22(34)18(15-32)39-26)19(29)9-12-31(20,13-17)25(16)40-21(33)14-28(2,3)38/h17-20,22-26,32,34-36,38H,1,6-15H2,2-5H3
InChIKeyXSXPSVMPYIAGOS-UHFFFAOYSA-N
MW580.72 g/mol
LogP1.98
Rot. Bonds6

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 162942557) has the molecular formula C31H48O10 and a molecular weight of 580.72 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID162942557
Molecular FormulaC31H48O10
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C2CCC3C4(C)CCCC(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C4CCC3(C2)C1OC(=O)CC(C)(C)O
InChIInChI=1S/C31H48O10/c1-16-17-7-8-20-29(4)10-6-11-30(5,27(37)41-26-24(36)23(35)22(34)18(15-32)39-26)19(29)9-12-31(20,13-17)25(16)40-21(33)14-28(2,3)38/h17-20,22-26,32,34-36,38H,1,6-15H2,2-5H3
InChIKeyXSXPSVMPYIAGOS-UHFFFAOYSA-N
XLogP1.98
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4R,5R,9S,10S,13R,15R)-5,9-dimethyl-14-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163185303
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10S,12R,13R,15R)-12,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162995422
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163036937
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163183958
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4R,5S,9R,10S,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 91884816
[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-[(3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 118584452
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (5S,9S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23786434
[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 122550465
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 51136551
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,13S,15S)-10,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 124768740
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162938117
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 155224005

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 162942557) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C2CCC3C4(C)CCCC(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C4CCC3(C2)C1OC(=O)CC(C)(C)O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is XSXPSVMPYIAGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O10/c1-16-17-7-8-20-29(4)10-6-11-30(5,27(37)41-26-24(36)23(35)22(34)18(15-32)39-26)19(29)9-12-31(20,13-17)25(16)40-21(33)14-28(2,3)38/h17-20,22-26,32,34-36,38H,1,6-15H2,2-5H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 580.72 g/mol, XLogP of 1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 162942557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).