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

C40H64O12 — CID 124604967

IUPAC(1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
SMILESC[C@@H]1C[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)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/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyRMIXHJPMNBXMBU-DHLVGCFMSA-N
MW736.94 g/mol
LogP6.02
Rot. Bonds

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

(1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 124604967) has the molecular formula C40H64O12 and a molecular weight of 736.94 g/mol. Its IUPAC name is (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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(1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 CID124604967
Molecular FormulaC40H64O12
Molecular Weight736.94 g/mol
Exact Mass736.44
IUPAC Name(1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
SMILESC[C@@H]1C[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)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/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyRMIXHJPMNBXMBU-DHLVGCFMSA-N
XLogP6.02
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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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Related Compounds

(1S,2S,5R,7R,10S,11R,14S,16R,19S,20S,23R,25R)-2,5,11,14,20,23-hexamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
CID 135756030
(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
(1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
CID 15975868
5-ethyl-2,11,14,20,29-pentamethyl-23,32-di(propan-2-yl)-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 163056206
(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 124604967) is (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 C[C@@H]1C[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)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 (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 RMIXHJPMNBXMBU-DHLVGCFMSA-N. The full InChI is InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1.
What are the key properties of (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone?
(1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 736.94 g/mol, XLogP of 6.02, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 124604967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).