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

C44H72O14 — CID 138320074

IUPAC(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione
SMILESC[C@@H]1CC[C@H]2CC(O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)C(O)[C@]3(O)O[C@@H](CC[C@H]3C)CC(O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)C(O)[C@]1(O)O2
InChIInChI=1S/C44H72O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-40,45-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8+,12-7+/t29-,30-,31+,32+,33+,34+,35?,36?,37+,38+,39?,40?,43-,44-/m1/s1
InChIKeyFXGOCVGCVFBLCI-JTEBNOBLSA-N
MW825.05 g/mol
LogP3.94
Rot. Bonds

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

(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione (PubChem CID 138320074) has the molecular formula C44H72O14 and a molecular weight of 825.05 g/mol. Its IUPAC name is (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione.

Molecular Properties

Compound Name(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione
PubChem CID138320074
Molecular FormulaC44H72O14
Molecular Weight825.05 g/mol
Exact Mass824.49
IUPAC Name(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione
SMILESC[C@@H]1CC[C@H]2CC(O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)C(O)[C@]3(O)O[C@@H](CC[C@H]3C)CC(O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)C(O)[C@]1(O)O2
InChIInChI=1S/C44H72O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-40,45-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8+,12-7+/t29-,30-,31+,32+,33+,34+,35?,36?,37+,38+,39?,40?,43-,44-/m1/s1
InChIKeyFXGOCVGCVFBLCI-JTEBNOBLSA-N
XLogP3.94
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 53.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione?
The IUPAC name of (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione (CID 138320074) is (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione.
What is the SMILES notation for (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione?
The canonical SMILES for (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione is C[C@@H]1CC[C@H]2CC(O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)C(O)[C@]3(O)O[C@@H](CC[C@H]3C)CC(O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)C(O)[C@]1(O)O2.
What is the InChIKey of (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione?
The InChIKey is FXGOCVGCVFBLCI-JTEBNOBLSA-N. The full InChI is InChI=1S/C44H72O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-40,45-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8+,12-7+/t29-,30-,31+,32+,33+,34+,35?,36?,37+,38+,39?,40?,43-,44-/m1/s1.
What are the key properties of (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione?
(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione has a molecular weight of 825.05 g/mol, XLogP of 3.94, 0 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione is sourced from PubChem (CID 138320074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).