(1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

C46H72O14 — CID 163186136

IUPAC(1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
SMILESC[C@@H]1C(=O)C[C@@H](O)CC/C=C/C=CCC[C@H](C)OC(=O)C(O)[C@]2(O)O[C@@H](CC[C@H]2C)[C@H](C)C(=O)C[C@@H](O)CC/C=C/C=CCC[C@H](C)OC(=O)C(O)[C@]2(O)O[C@H]1CC[C@H]2C
InChIInChI=1S/C46H72O14/c1-29-23-25-39-33(5)37(49)27-35(47)21-17-13-10-8-12-16-20-32(4)58-44(54)42(52)46(56)30(2)24-26-40(60-46)34(6)38(50)28-36(48)22-18-14-9-7-11-15-19-31(3)57-43(53)41(51)45(29,55)59-39/h7-14,29-36,39-42,47-48,51-52,55-56H,15-28H2,1-6H3/b11-7?,12-8?,13-10+,14-9+/t29-,30-,31+,32+,33-,34-,35+,36+,39+,40+,41?,42?,45-,46-/m1/s1
InChIKeyXQJJKTZLLUVWBB-NMGXOYNCSA-N
MW849.07 g/mol
LogP4.85
Rot. Bonds

About (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

(1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone (PubChem CID 163186136) has the molecular formula C46H72O14 and a molecular weight of 849.07 g/mol. Its IUPAC name is (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone.

Molecular Properties

Compound Name(1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
PubChem CID163186136
Molecular FormulaC46H72O14
Molecular Weight849.07 g/mol
Exact Mass848.49
IUPAC Name(1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
SMILESC[C@@H]1C(=O)C[C@@H](O)CC/C=C/C=CCC[C@H](C)OC(=O)C(O)[C@]2(O)O[C@@H](CC[C@H]2C)[C@H](C)C(=O)C[C@@H](O)CC/C=C/C=CCC[C@H](C)OC(=O)C(O)[C@]2(O)O[C@H]1CC[C@H]2C
InChIInChI=1S/C46H72O14/c1-29-23-25-39-33(5)37(49)27-35(47)21-17-13-10-8-12-16-20-32(4)58-44(54)42(52)46(56)30(2)24-26-40(60-46)34(6)38(50)28-36(48)22-18-14-9-7-11-15-19-31(3)57-43(53)41(51)45(29,55)59-39/h7-14,29-36,39-42,47-48,51-52,55-56H,15-28H2,1-6H3/b11-7?,12-8?,13-10+,14-9+/t29-,30-,31+,32+,33-,34-,35+,36+,39+,40+,41?,42?,45-,46-/m1/s1
InChIKeyXQJJKTZLLUVWBB-NMGXOYNCSA-N
XLogP4.85
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.07
LogP ≤ 54.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone?
The IUPAC name of (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone (CID 163186136) is (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone.
What is the SMILES notation for (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone?
The canonical SMILES for (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone is C[C@@H]1C(=O)C[C@@H](O)CC/C=C/C=CCC[C@H](C)OC(=O)C(O)[C@]2(O)O[C@@H](CC[C@H]2C)[C@H](C)C(=O)C[C@@H](O)CC/C=C/C=CCC[C@H](C)OC(=O)C(O)[C@]2(O)O[C@H]1CC[C@H]2C.
What is the InChIKey of (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone?
The InChIKey is XQJJKTZLLUVWBB-NMGXOYNCSA-N. The full InChI is InChI=1S/C46H72O14/c1-29-23-25-39-33(5)37(49)27-35(47)21-17-13-10-8-12-16-20-32(4)58-44(54)42(52)46(56)30(2)24-26-40(60-46)34(6)38(50)28-36(48)22-18-14-9-7-11-15-19-31(3)57-43(53)41(51)45(29,55)59-39/h7-14,29-36,39-42,47-48,51-52,55-56H,15-28H2,1-6H3/b11-7?,12-8?,13-10+,14-9+/t29-,30-,31+,32+,33-,34-,35+,36+,39+,40+,41?,42?,45-,46-/m1/s1.
What are the key properties of (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone?
(1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone has a molecular weight of 849.07 g/mol, XLogP of 4.85, 0 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone is sourced from PubChem (CID 163186136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).