Q105369439

[object Object]
Name(2s,3r,4s,5s)-4,5-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4r,4ar,5r,6as,6br,8r,8ar,9r,10r,11s,12ar,12br,14br)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4-carboxylate
WikidataQ105369439
Mol. formulaC47H76O20
CAS registry number-
Mol. weight961.0962

Representations

Temporary LOTUS idLTS0210444
Name(2s,3r,4s,5s)-4,5-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4r,4ar,5r,6as,6br,8r,8ar,9r,10r,11s,12ar,12br,14br)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4-carboxylate
Canonical SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@H]3CC(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]5(C)C[C@@H](O)[C@@H]34)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCC1OC(OC2C(OC(=O)C3CC(C)(C)CC4C5=CCC6C7(C)CC(O)C(OC8OC(CO)C(O)C(O)C8O)C(C)(CO)C7C(O)CC6(C)C5(C)CC(O)C34)OCC(O)C2O)C(O)C(O)C1O
IUPAC name(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4R,4aR,5R,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bR)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4-carboxylate
InChIInChI=1S/C47H76O20/c1-18-29(54)32(57)34(59)40(63-18)65-36-30(55)25(53)16-62-42(36)67-39(61)20-11-43(2,3)10-19-21-8-9-27-44(4)12-24(52)38(66-41-35(60)33(58)31(56)26(15-48)64-41)45(5,17-49)37(44)23(51)14-47(27,7)46(21,6)13-22(50)28(19)20/h8,18-20,22-38,40-42,48-60H,9-17H2,1-7H3/t18-,19-,20+,22+,23+,24-,25-,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,40-,41-,42-,44+,45-,46+,47+/m0/s1
InChIKeyYZSHNISTCVUURM-SDMNTLTGSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Sapotaceae  Mimusops  Mimusops elengi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number143
Heavy atom number67
Bond count74
Number of carbons47
Minimal number of rings8
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.16
Alogp-2.14
Alogp24.57
Apol 149.4363
Bpol 95.5377
EccentricConnectivityIndexDescriptor 2856
FmfDescriptor 0.6567
Fsp3 0.9362
FragmentComplexityDescriptor 18078.2
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber21166
Xlogp 0.444
ZagrebIndex 390
TopoPSA 335.44