[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate

C31H46O10 — CID 6442973

IUPAC[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(=O)CC)[C@H](OC(=O)CCC)[C@]12C
InChIInChI=1S/C31H46O10/c1-8-11-24(33)39-21-14-13-17(4)15-22-31(37,19(6)29(36)40-22)27(35)26-18(5)16-20(38-23(32)10-3)28(30(21,26)7)41-25(34)12-9-2/h15-16,19-22,26-28,35,37H,8-14H2,1-7H3/b17-15-/t19-,20+,21-,22-,26+,27-,28-,30+,31-/m0/s1
InChIKeyBYCVRESUMNAXSY-FOISWOKNSA-N
MW578.70 g/mol
LogP3.71
Rot. Bonds8

About [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate

[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate (PubChem CID 6442973) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
PubChem CID6442973
Molecular FormulaC31H46O10
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC Name[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(=O)CC)[C@H](OC(=O)CCC)[C@]12C
InChIInChI=1S/C31H46O10/c1-8-11-24(33)39-21-14-13-17(4)15-22-31(37,19(6)29(36)40-22)27(35)26-18(5)16-20(38-23(32)10-3)28(30(21,26)7)41-25(34)12-9-2/h15-16,19-22,26-28,35,37H,8-14H2,1-7H3/b17-15-/t19-,20+,21-,22-,26+,27-,28-,30+,31-/m0/s1
InChIKeyBYCVRESUMNAXSY-FOISWOKNSA-N
XLogP3.71
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate with MolForge

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Related Compounds

[(1S,3S,4R,7S,8Z,12R,13S,14S)-2,14-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 177489070
[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate
CID 162800639
[(1R,2R,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] propanoate
CID 163041568
[(1R,2R,3S,4R,5R,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] butanoate
CID 162885077
[(1R,2R,3S,4R,5R,7S,8S,9S,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] butanoate
CID 10674261
[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate
CID 10598511
[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] 3-methylbutanoate
CID 162650807
[(1S,2R,3S,4R,7S,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
CID 162983004
(2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
CID 73003066
[(1S,3S,5R,8S,9Z,13R,14S,15S,17R,19S)-2,15-diacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] butanoate
CID 177479728
[2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
CID 163018942
(2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl) butanoate
CID 163104038

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate?
The IUPAC name of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate (CID 6442973) is [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate is CCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(=O)CC)[C@H](OC(=O)CCC)[C@]12C.
What is the InChIKey of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate?
The InChIKey is BYCVRESUMNAXSY-FOISWOKNSA-N. The full InChI is InChI=1S/C31H46O10/c1-8-11-24(33)39-21-14-13-17(4)15-22-31(37,19(6)29(36)40-22)27(35)26-18(5)16-20(38-23(32)10-3)28(30(21,26)7)41-25(34)12-9-2/h15-16,19-22,26-28,35,37H,8-14H2,1-7H3/b17-15-/t19-,20+,21-,22-,26+,27-,28-,30+,31-/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate?
[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate has a molecular weight of 578.70 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate is sourced from PubChem (CID 6442973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).