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

C28H36O12 — CID 11092953

IUPAC4-[[(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
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCC(=O)O)[C@]4(OC(=O)CCC(=O)O)C([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C28H36O12/c1-13-9-17-26(37,23(13)36)11-15(12-29)10-16-22-25(3,4)28(22,40-21(35)8-6-19(32)33)24(14(2)27(16,17)38)39-20(34)7-5-18(30)31/h9-10,14,16-17,22,24,29,37-38H,5-8,11-12H2,1-4H3,(H,30,31)(H,32,33)/t14-,16+,17-,22?,24-,26-,27-,28-/m1/s1
InChIKeyKYAQOJWWUKOLPV-MMUKBCJDSA-N
MW564.58 g/mol
LogP0.76
Rot. Bonds9

About 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

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 (PubChem CID 11092953) has the molecular formula C28H36O12 and a molecular weight of 564.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID11092953
Molecular FormulaC28H36O12
Molecular Weight564.58 g/mol
Exact Mass564.22
IUPAC Name4-[[(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
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCC(=O)O)[C@]4(OC(=O)CCC(=O)O)C([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C28H36O12/c1-13-9-17-26(37,23(13)36)11-15(12-29)10-16-22-25(3,4)28(22,40-21(35)8-6-19(32)33)24(14(2)27(16,17)38)39-20(34)7-5-18(30)31/h9-10,14,16-17,22,24,29,37-38H,5-8,11-12H2,1-4H3,(H,30,31)(H,32,33)/t14-,16+,17-,22?,24-,26-,27-,28-/m1/s1
InChIKeyKYAQOJWWUKOLPV-MMUKBCJDSA-N
XLogP0.76
TPSA204.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCC(=O)O)[C@]4(OC(=O)CCC(=O)O)C([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of 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?
The InChIKey is KYAQOJWWUKOLPV-MMUKBCJDSA-N. The full InChI is InChI=1S/C28H36O12/c1-13-9-17-26(37,23(13)36)11-15(12-29)10-16-22-25(3,4)28(22,40-21(35)8-6-19(32)33)24(14(2)27(16,17)38)39-20(34)7-5-18(30)31/h9-10,14,16-17,22,24,29,37-38H,5-8,11-12H2,1-4H3,(H,30,31)(H,32,33)/t14-,16+,17-,22?,24-,26-,27-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.58 g/mol, XLogP of 0.76, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11092953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).