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

C44H70O14 — CID 138320073

IUPAC(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione
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/C44H70O14/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/h5-12,29-35,37-40,45-47,49-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8+,12-7+/t29-,30-,31+,32+,33+,34+,35?,37+,38+,39?,40?,43-,44-/m1/s1
InChIKeyQZOYYXRCNOZKAN-NSHSNTAOSA-N
MW823.03 g/mol
LogP4.15
Rot. Bonds

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

(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione (PubChem CID 138320073) has the molecular formula C44H70O14 and a molecular weight of 823.03 g/mol. Its IUPAC name is (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione.

Molecular Properties

Compound Name(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione
PubChem CID138320073
Molecular FormulaC44H70O14
Molecular Weight823.03 g/mol
Exact Mass822.48
IUPAC Name(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione
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/C44H70O14/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/h5-12,29-35,37-40,45-47,49-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8+,12-7+/t29-,30-,31+,32+,33+,34+,35?,37+,38+,39?,40?,43-,44-/m1/s1
InChIKeyQZOYYXRCNOZKAN-NSHSNTAOSA-N
XLogP4.15
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 54.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione 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)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione?
The IUPAC name of (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione (CID 138320073) is (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione.
What is the SMILES notation for (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione?
The canonical SMILES for (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione 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)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione?
The InChIKey is QZOYYXRCNOZKAN-NSHSNTAOSA-N. The full InChI is InChI=1S/C44H70O14/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/h5-12,29-35,37-40,45-47,49-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8+,12-7+/t29-,30-,31+,32+,33+,34+,35?,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)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione?
(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione has a molecular weight of 823.03 g/mol, XLogP of 4.15, 0 rotatable bonds, 7 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)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione is sourced from PubChem (CID 138320073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).