methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate

C25H36N2O9 — CID 90984986

IUPACmethyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate
SMILESCOC(=O)[C@]1(O)CO[C@H](C(O)Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H36N2O9/c1-13(2)27-15(5)18(11-16-7-9-17(10-8-16)35-14(3)4)22(26-27)36-23(30)20-19(28)21(29)25(32,12-34-20)24(31)33-6/h7-10,13-14,19-21,23,28-30,32H,11-12H2,1-6H3/t19-,20+,21+,23?,25+/m1/s1
InChIKeyOZGCZVSPRYNXHF-MERDSGSFSA-N
MW508.57 g/mol
LogP0.87
Rot. Bonds9

About methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate

methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate (PubChem CID 90984986) has the molecular formula C25H36N2O9 and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate
PubChem CID90984986
Molecular FormulaC25H36N2O9
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Namemethyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate
SMILESCOC(=O)[C@]1(O)CO[C@H](C(O)Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H36N2O9/c1-13(2)27-15(5)18(11-16-7-9-17(10-8-16)35-14(3)4)22(26-27)36-23(30)20-19(28)21(29)25(32,12-34-20)24(31)33-6/h7-10,13-14,19-21,23,28-30,32H,11-12H2,1-6H3/t19-,20+,21+,23?,25+/m1/s1
InChIKeyOZGCZVSPRYNXHF-MERDSGSFSA-N
XLogP0.87
TPSA152.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate with MolForge

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Related Compounds

ethyl [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 87573758
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 67386182
propan-2-yl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 23543161
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 91542285
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
(2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol
CID 167443329
[(2R,3S,4R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl methyl carbonate
CID 142823033
acetyl acetate;ethanol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol;scandium;tris(trifluoromethanesulfonic acid);[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 161007443
ethyl [(2R,3S,4S,5R,6S)-6-[1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-[[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yloxy)phenyl]methyl]-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 46840208
(2R,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67259312
[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate
CID 68987723
(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11271394

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate?
The IUPAC name of methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate (CID 90984986) is methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate?
The canonical SMILES for methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate is COC(=O)[C@]1(O)CO[C@H](C(O)Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate?
The InChIKey is OZGCZVSPRYNXHF-MERDSGSFSA-N. The full InChI is InChI=1S/C25H36N2O9/c1-13(2)27-15(5)18(11-16-7-9-17(10-8-16)35-14(3)4)22(26-27)36-23(30)20-19(28)21(29)25(32,12-34-20)24(31)33-6/h7-10,13-14,19-21,23,28-30,32H,11-12H2,1-6H3/t19-,20+,21+,23?,25+/m1/s1.
What are the key properties of methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate?
methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate is sourced from PubChem (CID 90984986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).