HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-phenylmethyl)propylidene)-beta-D-ribo-hexopyranosyl)-5,14-dihydroxy-19-oxo-

HCID 37268
New noteNew reactionRequest quotes
Print preview
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
35811-18-8
Standard SMILES
CCC1(Cc2ccccc2)OC2C[C@H](O[C@H]3CC[C@]4(C=O)C5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)C5CC[C@]4(O)C3)OC(C)[C@H]2O1
InChIKey
HNPHHQIVLVXXAR-APIROQMQSA-N
Molecular formula
C39H52O9
Average molar mass
664.8 g/mol
Monoisotopic mass
664.36113323

Names & identifiers

Preferred name
5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-phenylmethyl)propylidene)-beta-D-ribo-hexopyranosyl)-5,14-dihydroxy-19-oxo-
IUPAC
(3S,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2-benzyl-2-ethyl-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
English name
3β-[[3-O,4-O-(1-Benzylpropylidene)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
Molecular formula
C39H52O9
Molecular weight
664.84

Names & synonyms

AethylbenzylketonhelveticosidFG 27235811-18-8Aethylbenzylketonhelveticosid [German]5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-phenylmethyl)propylidene)-beta-D-ribo-hexopyranosyl)-5,14-dihydroxy-19-oxo-RefChem:301350DTXSID80957205(8xi,9xi)-3beta-{[3,4-O-(1-Benzylpropylidene)-2,6-dideoxy-beta-D-glycero-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide3-{[3,4-O-(1-Benzylpropylidene)-2,6-dideoxyhexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolideFG-2723β-[[3-O,4-O-(1-Benzylpropylidene)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolideCard-20(22)-enolide, 3-[[2,6-dideoxy-3,4-O-[[1-(phenylmethyl)propylidene]bis(oxy)]-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-, (3β,5β)- (9CI)

Database identifiers

CAS
35811-18-8
PubChem CID
37268
DTXSID
DTXSID80957205

Properties

Computed structural properties

XLogP
4
Topological polar surface area
121 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
7
Heavy atoms
48
Formal charge
0
Complexity
1,300

Physicochemical properties

Boiling point
786.3 · 786.3±60.0 °C(Predicted)
Density
1.29 · 1.29±0.1 g/cm3(Predicted)
pka
13.78 · 13.78±0.70(Predicted)

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes