(2alpha,3beta(R),4alpha)-3,23-((4,4',5,5',6,6'-Hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oic acid

HCID 146641

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 116808-44-7
Standard SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC[C@]6(CO)C5CC[C@]43C)[C@H]2C1
InChIKey: USPKAGJBZAFJHG-RYAQYOPCSA-N
Molecular formula: C44H54O14
Average molar mass: 806.9 g/mol
Monoisotopic mass: 806.35135639

Names & identifiers

Preferred name: (2alpha,3beta(R),4alpha)-3,23-((4,4',5,5',6,6'-Hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oic acid
IUPAC: (1R,5R,6S,9S,14R,18R,19R,21R,22S)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylic acid

Names & synonyms

Castanopsiniin A116808-44-7DTXSID70922169(2alpha,3beta(R),4alpha)-3,23-((4,4',5,5',6,6'-Hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oic acid3,23-((4,4',5,5',6,6'-Hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oic acid (2alpha,3beta(R),4alpha)-Olean-12-en-28-oic acid, 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxy-, (2alpha,3beta(R),4alpha)-(4aR,6aR,6bR,8R,8aS,21aR,23aR,23bS,25aS)-8,12,13,14,15,16,17-Heptahydroxy-21a-(hydroxymethyl)-3,3,6b,23a,23b-pentamethyl-10,19-dioxo-2,3,4,4a,6,6b,7,8,8a,10,19,21,21a,21b,22,23,23a,23b,24,25-icosahydro-1H-dibenzo[g,i]piceno[3,4-b][1,5]dioxacycloundecine-25a(6aH)-carboxylic acid8,12,13,14,15,16,17-Heptahydroxy-21a-(hydroxymethyl)-3,3,6b,23a,23b-pentamethyl-10,19-dioxo-2,3,4,4a,6,6b,7,8,8a,10,19,21,21a,21b,22,23,23a,23b,24,25-icosahydro-1H-dibenzo[g,i]piceno[3,4-b][1,5]dioxacycloundecine-25a(6aH)-carboxylic acid

Database identifiers

CAS: 116808-44-7

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 252 Å²
Hydrogen bond donors: 9
Hydrogen bond acceptors: 14
Rotatable bonds: 2
Heavy atoms: 58
Formal charge: 0
Complexity: 1,720

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…