(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone

C39H62O13 — CID 59163278

IUPAC(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
SMILESCC1C[C@H]2CC[C@H](O2)C(C)C(=O)O[C@H](O)C[C@H]2CC[C@H](O2)C(C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@@H](C)C(=O)O1
InChIInChI=1S/C39H62O13/c1-20-16-27-8-12-32(48-27)24(5)37(42)46-22(3)18-29-10-14-34(50-29)26(7)39(44)52-35(40)19-30-11-15-33(51-30)25(6)38(43)47-21(2)17-28-9-13-31(49-28)23(4)36(41)45-20/h20-35,40H,8-19H2,1-7H3/t20-,21-,22?,23+,24-,25?,26?,27-,28-,29-,30-,31+,32+,33+,34+,35+/m1/s1
InChIKeyCXCSTHQXPRLQNP-WYSKXPNGSA-N
MW738.91 g/mol
LogP4.95
Rot. Bonds

About (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone

(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone (PubChem CID 59163278) has the molecular formula C39H62O13 and a molecular weight of 738.91 g/mol. Its IUPAC name is (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone.

Molecular Properties

Compound Name(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
PubChem CID59163278
Molecular FormulaC39H62O13
Molecular Weight738.91 g/mol
Exact Mass738.42
IUPAC Name(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
SMILESCC1C[C@H]2CC[C@H](O2)C(C)C(=O)O[C@H](O)C[C@H]2CC[C@H](O2)C(C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@@H](C)C(=O)O1
InChIInChI=1S/C39H62O13/c1-20-16-27-8-12-32(48-27)24(5)37(42)46-22(3)18-29-10-14-34(50-29)26(7)39(44)52-35(40)19-30-11-15-33(51-30)25(6)38(43)47-21(2)17-28-9-13-31(49-28)23(4)36(41)45-20/h20-35,40H,8-19H2,1-7H3/t20-,21-,22?,23+,24-,25?,26?,27-,28-,29-,30-,31+,32+,33+,34+,35+/m1/s1
InChIKeyCXCSTHQXPRLQNP-WYSKXPNGSA-N
XLogP4.95
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone?
The IUPAC name of (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone (CID 59163278) is (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone.
What is the SMILES notation for (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone?
The canonical SMILES for (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone is CC1C[C@H]2CC[C@H](O2)C(C)C(=O)O[C@H](O)C[C@H]2CC[C@H](O2)C(C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@@H](C)C(=O)O1.
What is the InChIKey of (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone?
The InChIKey is CXCSTHQXPRLQNP-WYSKXPNGSA-N. The full InChI is InChI=1S/C39H62O13/c1-20-16-27-8-12-32(48-27)24(5)37(42)46-22(3)18-29-10-14-34(50-29)26(7)39(44)52-35(40)19-30-11-15-33(51-30)25(6)38(43)47-21(2)17-28-9-13-31(49-28)23(4)36(41)45-20/h20-35,40H,8-19H2,1-7H3/t20-,21-,22?,23+,24-,25?,26?,27-,28-,29-,30-,31+,32+,33+,34+,35+/m1/s1.
What are the key properties of (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone?
(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone has a molecular weight of 738.91 g/mol, XLogP of 4.95, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone is sourced from PubChem (CID 59163278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).