(4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone

C42H48O18 — CID 10079233

IUPAC(4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone
SMILESC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1
InChIInChI=1S/C42H48O18/c1-19-7-25-13-28(43)16-31(46)37(25)40(52)59-23(5)11-35(50)56-21(3)9-27-15-30(45)18-33(48)39(27)42(54)60-24(6)12-36(51)57-20(2)8-26-14-29(44)17-32(47)38(26)41(53)58-22(4)10-34(49)55-19/h13-24,43-48H,7-12H2,1-6H3/t19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyULIGBXUBZPUQCQ-TZNXUKFXSA-N
MW840.83 g/mol
LogP4.56
Rot. Bonds

About (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone

(4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone (PubChem CID 10079233) has the molecular formula C42H48O18 and a molecular weight of 840.83 g/mol. Its IUPAC name is (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone.

Molecular Properties

Compound Name(4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone
PubChem CID10079233
Molecular FormulaC42H48O18
Molecular Weight840.83 g/mol
Exact Mass840.28
IUPAC Name(4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone
SMILESC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1
InChIInChI=1S/C42H48O18/c1-19-7-25-13-28(43)16-31(46)37(25)40(52)59-23(5)11-35(50)56-21(3)9-27-15-30(45)18-33(48)39(27)42(54)60-24(6)12-36(51)57-20(2)8-26-14-29(44)17-32(47)38(26)41(53)58-22(4)10-34(49)55-19/h13-24,43-48H,7-12H2,1-6H3/t19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyULIGBXUBZPUQCQ-TZNXUKFXSA-N
XLogP4.56
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.83
LogP ≤ 54.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone?
The IUPAC name of (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone (CID 10079233) is (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone.
What is the SMILES notation for (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone?
The canonical SMILES for (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone is C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1.
What is the InChIKey of (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone?
The InChIKey is ULIGBXUBZPUQCQ-TZNXUKFXSA-N. The full InChI is InChI=1S/C42H48O18/c1-19-7-25-13-28(43)16-31(46)37(25)40(52)59-23(5)11-35(50)56-21(3)9-27-15-30(45)18-33(48)39(27)42(54)60-24(6)12-36(51)57-20(2)8-26-14-29(44)17-32(47)38(26)41(53)58-22(4)10-34(49)55-19/h13-24,43-48H,7-12H2,1-6H3/t19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone?
(4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone has a molecular weight of 840.83 g/mol, XLogP of 4.56, 0 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,18R,22R,32R,36R)-12,14,26,28,40,42-hexahydroxy-4,8,18,22,32,36-hexamethyl-3,7,17,21,31,35-hexaoxatetracyclo[36.4.0.010,15.024,29]dotetraconta-1(38),10(15),11,13,24(29),25,27,39,41-nonaene-2,6,16,20,30,34-hexone is sourced from PubChem (CID 10079233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).