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

C26H38N2O10 — CID 87573758

IUPACethyl [(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
SMILESCCOC(=O)OC[C@H]1O[C@@](O)(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H38N2O10/c1-7-34-25(32)35-13-20-21(29)22(30)23(31)26(33,37-20)38-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)36-15(4)5/h8-11,14-15,20-23,29-31,33H,7,12-13H2,1-6H3/t20-,21-,22+,23-,26-/m1/s1
InChIKeyLJUCDMSYUMDZLJ-MYIDKPJBSA-N
MW538.59 g/mol
LogP1.83
Rot. Bonds10

About 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

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 (PubChem CID 87573758) has the molecular formula C26H38N2O10 and a molecular weight of 538.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl [(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
PubChem CID87573758
Molecular FormulaC26H38N2O10
Molecular Weight538.59 g/mol
Exact Mass538.25
IUPAC Nameethyl [(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
SMILESCCOC(=O)OC[C@H]1O[C@@](O)(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H38N2O10/c1-7-34-25(32)35-13-20-21(29)22(30)23(31)26(33,37-20)38-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)36-15(4)5/h8-11,14-15,20-23,29-31,33H,7,12-13H2,1-6H3/t20-,21-,22+,23-,26-/m1/s1
InChIKeyLJUCDMSYUMDZLJ-MYIDKPJBSA-N
XLogP1.83
TPSA161.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)OC[C@H]1O[C@@](O)(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is LJUCDMSYUMDZLJ-MYIDKPJBSA-N. The full InChI is InChI=1S/C26H38N2O10/c1-7-34-25(32)35-13-20-21(29)22(30)23(31)26(33,37-20)38-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)36-15(4)5/h8-11,14-15,20-23,29-31,33H,7,12-13H2,1-6H3/t20-,21-,22+,23-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 538.59 g/mol, XLogP of 1.83, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87573758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).