(1R,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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 162853075

IUPAC(1R,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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]1CC/C=C\C=C\CC[C@@H](O)CC(=O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@H](O)C(=O)O1
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-POJOAWFWSA-N
MW849.07 g/mol
LogP4.85
Rot. Bonds

About (1R,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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 162853075) has the molecular formula C46H72O14 and a molecular weight of 849.07 g/mol. Its IUPAC name is (1R,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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 CID162853075
Molecular FormulaC46H72O14
Molecular Weight849.07 g/mol
Exact Mass848.49
IUPAC Name(1R,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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]1CC/C=C\C=C\CC[C@@H](O)CC(=O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@H](O)C(=O)O1
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-POJOAWFWSA-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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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 162853075) is (1R,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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]1CC/C=C\C=C\CC[C@@H](O)CC(=O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)O[C@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@H](O)C(=O)O1.
What is the InChIKey of (1R,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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-POJOAWFWSA-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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,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 162853075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).