(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

C42H58O13 — CID 155150056

IUPAC(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
SMILESC=C1C(C)CC2CCC3OC4C(CC56CC7OC8C(OC9CCC(CC(=O)OC%10C(CC1O2)OC1CC(O)C(CCO)OC1C%10C)OC9C8O5)C7O6)C4C3=C
InChIInChI=1S/C42H58O13/c1-17-11-21-5-7-25-19(3)33-23(36(33)49-25)15-42-16-31-38(54-42)39-40(52-31)41(55-42)37-27(51-39)8-6-22(47-37)12-32(45)53-35-20(4)34-29(13-24(44)26(50-34)9-10-43)48-30(35)14-28(46-21)18(17)2/h17,20-31,33-41,43-44H,2-3,5-16H2,1,4H3
InChIKeyMMFIZXFHFVHEDR-UHFFFAOYSA-N
MW770.91 g/mol
LogP3.05
Rot. Bonds2

About (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

(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 (PubChem CID 155150056) has the molecular formula C42H58O13 and a molecular weight of 770.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155150056
Molecular FormulaC42H58O13
Molecular Weight770.91 g/mol
Exact Mass770.39
IUPAC Name(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
SMILESC=C1C(C)CC2CCC3OC4C(CC56CC7OC8C(OC9CCC(CC(=O)OC%10C(CC1O2)OC1CC(O)C(CCO)OC1C%10C)OC9C8O5)C7O6)C4C3=C
InChIInChI=1S/C42H58O13/c1-17-11-21-5-7-25-19(3)33-23(36(33)49-25)15-42-16-31-38(54-42)39-40(52-31)41(55-42)37-27(51-39)8-6-22(47-37)12-32(45)53-35-20(4)34-29(13-24(44)26(50-34)9-10-43)48-30(35)14-28(46-21)18(17)2/h17,20-31,33-41,43-44H,2-3,5-16H2,1,4H3
InChIKeyMMFIZXFHFVHEDR-UHFFFAOYSA-N
XLogP3.05
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.91
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(C)CC2CCC3OC4C(CC56CC7OC8C(OC9CCC(CC(=O)OC%10C(CC1O2)OC1CC(O)C(CCO)OC1C%10C)OC9C8O5)C7O6)C4C3=C.
What is the InChIKey of (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?
The InChIKey is MMFIZXFHFVHEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O13/c1-17-11-21-5-7-25-19(3)33-23(36(33)49-25)15-42-16-31-38(54-42)39-40(52-31)41(55-42)37-27(51-39)8-6-22(47-37)12-32(45)53-35-20(4)34-29(13-24(44)26(50-34)9-10-43)48-30(35)14-28(46-21)18(17)2/h17,20-31,33-41,43-44H,2-3,5-16H2,1,4H3.
What are the key properties of (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?
(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 has a molecular weight of 770.91 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155150056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).