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

C45H74O12 — CID 163056206

IUPAC5-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
SMILESCCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C(C)C)CC2CCC(O2)C(C)C(=O)OC(C(C)C)CC2CCC(O2)C(C)C(=O)O1
InChIInChI=1S/C45H74O12/c1-11-31-21-33-13-17-36(52-33)27(7)42(46)50-26(6)20-32-12-16-38(51-32)29(9)44(48)56-41(25(4)5)23-35-15-19-39(54-35)30(10)45(49)57-40(24(2)3)22-34-14-18-37(53-34)28(8)43(47)55-31/h24-41H,11-23H2,1-10H3
InChIKeyAQDCLYSSBJQSIV-UHFFFAOYSA-N
MW807.07 g/mol
LogP7.68
Rot. Bonds3

About 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

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 (PubChem CID 163056206) has the molecular formula C45H74O12 and a molecular weight of 807.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID163056206
Molecular FormulaC45H74O12
Molecular Weight807.07 g/mol
Exact Mass806.52
IUPAC Name5-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
SMILESCCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C(C)C)CC2CCC(O2)C(C)C(=O)OC(C(C)C)CC2CCC(O2)C(C)C(=O)O1
InChIInChI=1S/C45H74O12/c1-11-31-21-33-13-17-36(52-33)27(7)42(46)50-26(6)20-32-12-16-38(51-32)29(9)44(48)56-41(25(4)5)23-35-15-19-39(54-35)30(10)45(49)57-40(24(2)3)22-34-14-18-37(53-34)28(8)43(47)55-31/h24-41H,11-23H2,1-10H3
InChIKeyAQDCLYSSBJQSIV-UHFFFAOYSA-N
XLogP7.68
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.07
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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,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
CID 22953358
(1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)hexyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
CID 24828245
tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate
CID 135756096
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
3-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 80731819
(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
CID 11444958

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C(C)C)CC2CCC(O2)C(C)C(=O)OC(C(C)C)CC2CCC(O2)C(C)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is AQDCLYSSBJQSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74O12/c1-11-31-21-33-13-17-36(52-33)27(7)42(46)50-26(6)20-32-12-16-38(51-32)29(9)44(48)56-41(25(4)5)23-35-15-19-39(54-35)30(10)45(49)57-40(24(2)3)22-34-14-18-37(53-34)28(8)43(47)55-31/h24-41H,11-23H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 807.07 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163056206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).