DTXSID501318097 | Digitoxigenin rhamnoside | 3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide | Evomonosid | CHEBI:71000 | 3-[(3S, 5R, 8R, 9S, 10S, 13R, 14S, 17R)-14-hydroxy-10, 13-dimethyl-3-[(2R, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-meth

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)O
IUPAC Name	3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
InChIKey	WQMLFJWIKARBFW-BKKMTDGVSA-N
INCHI	1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27-,28+,29-/m0/s1
Isomeric SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O
Molecular Weight	520.65
Reaxy-Rn	100629
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=100629&ln=

Documentation

📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Steroids and steroid derivatives
    - Subclass Steroid lactones
      - Level5 Cardenolides and derivatives
        Level6 Cardenolide glycosides and derivatives

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Steroid lactones
Intermediate Tree Nodes	Cardenolides and derivatives
Direct Parent	Cardenolide glycosides and derivatives
Alternative Parents	Steroidal glycosides 14-hydroxysteroids Hexoses O-glycosyl compounds Butenolides Oxanes Tertiary alcohols Enoate esters Secondary alcohols Cyclic alcohols and derivatives Lactones Oxacyclic compounds Acetals Polyols Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Cardanolide-glycoside - Steroidal glycoside - 14-hydroxysteroid - Hydroxysteroid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 2-furanone - Oxane - Monosaccharide - Cyclic alcohol - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - Lactone - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as cardenolide glycosides and derivatives. These are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
External Descriptors	cardenolide glycoside
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

A498 (42825 Activities)

Molecular Weight	520.700 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	520.304 Da
Monoisotopic Mass	520.304 Da
Topological Polar Surface Area	126.000 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	952.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Evomonoside , CAS No.508-93-0

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Advanced Data

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