(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one

C42H60O13 — CID 148738007

IUPAC(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(O)C(CCO)OC1C8C)OC7C6O3)C5O4
InChIInChI=1S/C42H60O13/c1-19-13-23-5-7-27-20(2)14-25(46-27)9-11-42-18-33-38(54-42)39-40(52-33)41(55-42)37-29(51-39)8-6-24(48-37)15-34(45)53-36-22(4)35-31(16-26(44)28(50-35)10-12-43)49-32(36)17-30(47-23)21(19)3/h19,22-33,35-41,43-44H,2-3,5-18H2,1,4H3
InChIKeyOCGZXQVGQZHOMS-UHFFFAOYSA-N
MW772.93 g/mol
LogP3.59
Rot. Bonds2

About (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one

(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one (PubChem CID 148738007) has the molecular formula C42H60O13 and a molecular weight of 772.93 g/mol. Its IUPAC name is (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one.

Molecular Properties

Compound Name(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
PubChem CID148738007
Molecular FormulaC42H60O13
Molecular Weight772.93 g/mol
Exact Mass772.40
IUPAC Name(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(O)C(CCO)OC1C8C)OC7C6O3)C5O4
InChIInChI=1S/C42H60O13/c1-19-13-23-5-7-27-20(2)14-25(46-27)9-11-42-18-33-38(54-42)39-40(52-33)41(55-42)37-29(51-39)8-6-24(48-37)15-34(45)53-36-22(4)35-31(16-26(44)28(50-35)10-12-43)49-32(36)17-30(47-23)21(19)3/h19,22-33,35-41,43-44H,2-3,5-18H2,1,4H3
InChIKeyOCGZXQVGQZHOMS-UHFFFAOYSA-N
XLogP3.59
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one with MolForge

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Related Compounds

(3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 166676074
CID 158379764
CID 158379764
(3S,9S,16R,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-15,46-dimethylidene-2,8,19,24,28,35,39,42,44,45-decaoxaundecacyclo[29.9.2.13,37.13,38.16,9.112,16.05,7.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 155150056
E-7130
CID 155907622
CID 89291968
CID 89291968
CID 159076907
CID 159076907
(3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;methane
CID 157147483
CID 166675955
CID 166675955
CID 44581727
CID 44581727
CID 157369358
CID 157369358
CID 167263649
CID 167263649
2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde
CID 44537552

Frequently Asked Questions

What is the IUPAC name of (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The IUPAC name of (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one (CID 148738007) is (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one.
What is the SMILES notation for (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The canonical SMILES for (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(O)C(CCO)OC1C8C)OC7C6O3)C5O4.
What is the InChIKey of (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The InChIKey is OCGZXQVGQZHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O13/c1-19-13-23-5-7-27-20(2)14-25(46-27)9-11-42-18-33-38(54-42)39-40(52-33)41(55-42)37-29(51-39)8-6-24(48-37)15-34(45)53-36-22(4)35-31(16-26(44)28(50-35)10-12-43)49-32(36)17-30(47-23)21(19)3/h19,22-33,35-41,43-44H,2-3,5-18H2,1,4H3.
What are the key properties of (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one has a molecular weight of 772.93 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one is sourced from PubChem (CID 148738007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).