[(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate

C32H56O12 — CID 56940687

IUPAC[(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
SMILESCCC[C@@]1(C)CCCCCCCCCC(=O)OC2C(O[C@@H]3OC(C)[C@H](O)C(O)C3O)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)C(C)O[C@H]2O1
InChIInChI=1S/C32H56O12/c1-7-16-32(6)17-14-12-10-8-9-11-13-15-22(34)41-28-27(43-30-25(37)24(36)23(35)20(4)39-30)26(21(5)40-31(28)44-32)42-29(38)18(2)19(3)33/h18-21,23-28,30-31,33,35-37H,7-17H2,1-6H3/t18-,19-,20?,21?,23+,24?,25?,26+,27?,28?,30+,31+,32+/m1/s1
InChIKeyGITOCQGOURWXPL-QNGBORIKSA-N
MW632.79 g/mol
LogP2.88
Rot. Bonds7

About [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate

[(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate (PubChem CID 56940687) has the molecular formula C32H56O12 and a molecular weight of 632.79 g/mol. Its IUPAC name is [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
PubChem CID56940687
Molecular FormulaC32H56O12
Molecular Weight632.79 g/mol
Exact Mass632.38
IUPAC Name[(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
SMILESCCC[C@@]1(C)CCCCCCCCCC(=O)OC2C(O[C@@H]3OC(C)[C@H](O)C(O)C3O)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)C(C)O[C@H]2O1
InChIInChI=1S/C32H56O12/c1-7-16-32(6)17-14-12-10-8-9-11-13-15-22(34)41-28-27(43-30-25(37)24(36)23(35)20(4)39-30)26(21(5)40-31(28)44-32)42-29(38)18(2)19(3)33/h18-21,23-28,30-31,33,35-37H,7-17H2,1-6H3/t18-,19-,20?,21?,23+,24?,25?,26+,27?,28?,30+,31+,32+/m1/s1
InChIKeyGITOCQGOURWXPL-QNGBORIKSA-N
XLogP2.88
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate?
The IUPAC name of [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate (CID 56940687) is [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate is CCC[C@@]1(C)CCCCCCCCCC(=O)OC2C(O[C@@H]3OC(C)[C@H](O)C(O)C3O)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)C(C)O[C@H]2O1.
What is the InChIKey of [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate?
The InChIKey is GITOCQGOURWXPL-QNGBORIKSA-N. The full InChI is InChI=1S/C32H56O12/c1-7-16-32(6)17-14-12-10-8-9-11-13-15-22(34)41-28-27(43-30-25(37)24(36)23(35)20(4)39-30)26(21(5)40-31(28)44-32)42-29(38)18(2)19(3)33/h18-21,23-28,30-31,33,35-37H,7-17H2,1-6H3/t18-,19-,20?,21?,23+,24?,25?,26+,27?,28?,30+,31+,32+/m1/s1.
What are the key properties of [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate?
[(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate has a molecular weight of 632.79 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15S,18S)-13,17-dimethyl-3-oxo-13-propyl-19-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3R)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 56940687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).