[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate

C27H36O10 — CID 169015130

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate
SMILESCCC(=O)OC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CC
InChIInChI=1S/C27H36O10/c1-7-18(29)35-23(32)36-22-14(4)26(34)16(20-24(5,6)27(20,22)37-19(30)8-2)10-15(12-28)11-25(33)17(26)9-13(3)21(25)31/h9-10,14,16-17,20,22,28,33-34H,7-8,11-12H2,1-6H3/t14-,16+,17-,20-,22-,25-,26-,27-/m1/s1
InChIKeyVQJZEEOETUERIB-ZZGBFZGOSA-N
MW520.58 g/mol
LogP1.99
Rot. Bonds5

About [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate (PubChem CID 169015130) has the molecular formula C27H36O10 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate
PubChem CID169015130
Molecular FormulaC27H36O10
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate
SMILESCCC(=O)OC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CC
InChIInChI=1S/C27H36O10/c1-7-18(29)35-23(32)36-22-14(4)26(34)16(20-24(5,6)27(20,22)37-19(30)8-2)10-15(12-28)11-25(33)17(26)9-13(3)21(25)31/h9-10,14,16-17,20,22,28,33-34H,7-8,11-12H2,1-6H3/t14-,16+,17-,20-,22-,25-,26-,27-/m1/s1
InChIKeyVQJZEEOETUERIB-ZZGBFZGOSA-N
XLogP1.99
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate (CID 169015130) is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate is CCC(=O)OC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CC.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate?
The InChIKey is VQJZEEOETUERIB-ZZGBFZGOSA-N. The full InChI is InChI=1S/C27H36O10/c1-7-18(29)35-23(32)36-22-14(4)26(34)16(20-24(5,6)27(20,22)37-19(30)8-2)10-15(12-28)11-25(33)17(26)9-13(3)21(25)31/h9-10,14,16-17,20,22,28,33-34H,7-8,11-12H2,1-6H3/t14-,16+,17-,20-,22-,25-,26-,27-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate has a molecular weight of 520.58 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxycarbonyl propanoate is sourced from PubChem (CID 169015130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).