[(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate

C36H47NO10 — CID 177451385

IUPAC[(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)OCC1(C)[C@@H](OC(=O)CC)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C36H47NO10/c1-9-26(38)43-19-35(7)23-17-25(46-32(42)33(3,4)5)36(8)30(34(23,6)14-13-24(35)45-27(39)10-2)29(40)28-22(47-36)16-21(44-31(28)41)20-12-11-15-37-18-20/h11-12,15-16,18,23-25,29-30,40H,9-10,13-14,17,19H2,1-8H3/t23-,24+,25+,29+,30-,34+,35?,36-/m1/s1
InChIKeyYLSFLKMMOWMWKZ-UDWDKLDQSA-N
MW653.77 g/mol
LogP5.56
Rot. Bonds7

About [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate

[(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate (PubChem CID 177451385) has the molecular formula C36H47NO10 and a molecular weight of 653.77 g/mol. Its IUPAC name is [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate
PubChem CID177451385
Molecular FormulaC36H47NO10
Molecular Weight653.77 g/mol
Exact Mass653.32
IUPAC Name[(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)OCC1(C)[C@@H](OC(=O)CC)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C36H47NO10/c1-9-26(38)43-19-35(7)23-17-25(46-32(42)33(3,4)5)36(8)30(34(23,6)14-13-24(35)45-27(39)10-2)29(40)28-22(47-36)16-21(44-31(28)41)20-12-11-15-37-18-20/h11-12,15-16,18,23-25,29-30,40H,9-10,13-14,17,19H2,1-8H3/t23-,24+,25+,29+,30-,34+,35?,36-/m1/s1
InChIKeyYLSFLKMMOWMWKZ-UDWDKLDQSA-N
XLogP5.56
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate (CID 177451385) is [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate is CCC(=O)OCC1(C)[C@@H](OC(=O)CC)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)C(C)(C)C)C[C@@H]12.
What is the InChIKey of [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate?
The InChIKey is YLSFLKMMOWMWKZ-UDWDKLDQSA-N. The full InChI is InChI=1S/C36H47NO10/c1-9-26(38)43-19-35(7)23-17-25(46-32(42)33(3,4)5)36(8)30(34(23,6)14-13-24(35)45-27(39)10-2)29(40)28-22(47-36)16-21(44-31(28)41)20-12-11-15-37-18-20/h11-12,15-16,18,23-25,29-30,40H,9-10,13-14,17,19H2,1-8H3/t23-,24+,25+,29+,30-,34+,35?,36-/m1/s1.
What are the key properties of [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate?
[(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate has a molecular weight of 653.77 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-6-(propanoyloxymethyl)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177451385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).