Q104917694

[object Object]
Name(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,12as,12br)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2r,3s,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydro-1h-picene-4a-carboxylate
WikidataQ104917694
Mol. formulaC41H64O12
CAS registry number-
Mol. weight748.9412

Representations

Temporary LOTUS idLTS0164305
Name(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,12as,12br)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2r,3s,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydro-1h-picene-4a-carboxylate
Canonical SMILESC[C@@H]1CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]3(C)C(=C2[C@@H]1C)C=C[C@@H]1[C@@]2(C)CC[C@@H](O[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]2CC[C@]13C
2D SMILESCC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=C2C1C)C=CC1C2(C)CCC(OC4OCC(O)C(O)C4O)C(C)(C)C2CCC13C
IUPAC name(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,10R,12aS,12bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylate
InChIInChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8-9,20-21,23-27,29-35,42-48H,10-19H2,1-7H3/t20-,21-,23+,24+,25+,26-,27-,29-,30+,31-,32+,33+,34-,35-,38+,39-,40-,41+/m1/s1
InChIKeyARZWMFZMUXWEKU-UPAXQOSRSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2C(CCC3CCCCC32)C4C1=C5CCCCC5CC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Sanguisorba  Sanguisorba officinalis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|TriterpenoidsUrsane and Taraxastane triterpenoids|Oleanane triterpenoids

Molecular Properties

Total atom number117
Heavy atom number53
Bond count59
Number of carbons41
Minimal number of rings7
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.18
Alogp3.08
Alogp29.47
Apol 124.4588
Bpol 78.5872
EccentricConnectivityIndexDescriptor 1909
FmfDescriptor 0.6981
Fsp3 0.878
FragmentComplexityDescriptor 12373.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber11028
Xlogp 6.733
ZagrebIndex 312
TopoPSA 195.6