Q105378552

[object Object]
Name(2s,3s,4s,5r,6r)-6-{[(3s,4ar,6ar,6bs,8s,8ar,9s,12as,14ar,14br)-9-(acetyloxy)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
WikidataQ105378552
Mol. formulaC50H80O20
CAS registry number-
Mol. weight1001.1602

Representations

Temporary LOTUS idLTS0020057
Name(2s,3s,4s,5r,6r)-6-{[(3s,4ar,6ar,6bs,8s,8ar,9s,12as,14ar,14br)-9-(acetyloxy)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Canonical SMILESCC(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]12CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
2D SMILESCC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12COC1OC(C)C(O)C(O)C1O
IUPAC name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChIInChI=1S/C50H80O20/c1-21-31(54)33(56)35(58)42(65-21)64-20-50-24(16-45(3,4)18-30(50)66-22(2)52)23-10-11-27-47(7)14-13-29(46(5,6)26(47)12-15-48(27,8)49(23,9)17-28(50)53)68-44-38(61)39(37(60)40(70-44)41(62)63)69-43-36(59)34(57)32(55)25(19-51)67-43/h10,21,24-40,42-44,51,53-61H,11-20H2,1-9H3,(H,62,63)/t21-,24-,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,42+,43-,44+,47-,48+,49+,50-/m0/s1
InChIKeyZKKZNNXAUQZQOY-SABHHEPNSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Gymnema  Gymnema sylvestre Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number150
Heavy atom number70
Bond count77
Number of carbons50
Minimal number of rings8
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp0.24
Alogp20.06
Apol 157.3834
Bpol 102.7846
EccentricConnectivityIndexDescriptor 3015
FmfDescriptor 0.6286
Fsp3 0.92
FragmentComplexityDescriptor 19819.2
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber23859
Xlogp 3.873
ZagrebIndex 406
TopoPSA 321.28