Q105125935

[object Object]
Name(2s,3s,4s,5r,6s)-6-{[(3s,4as,6ar,6bs,8as,12ar,14ar,14br)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
WikidataQ105125935
Mol. formulaC59H94O28
CAS registry number-
Mol. weight1251.3632

Representations

Temporary LOTUS idLTS0154184
Name(2s,3s,4s,5r,6s)-6-{[(3s,4as,6ar,6bs,8as,12ar,14ar,14br)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
Canonical SMILESCC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=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]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1
2D SMILESCC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
IUPAC name(2S,3S,4S,5R,6S)-6-{[(3S,4aS,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-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-hydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
InChIInChI=1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-46(86-50-41(72)37(68)34(65)27(20-61)81-50)44(43(74)45(85-52)47(75)76)84-49-39(70)32(63)25(62)21-78-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76)/t24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,48-,49-,50-,51-,52+,56+,57-,58-,59+/m1/s1
InChIKeyJEBITKGZRPWHKN-JPDCGCOQSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cucurbitaceae  Hemsleya  Hemsleya graciliflora Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number181
Heavy atom number87
Bond count96
Number of carbons59
Minimal number of rings10
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.18
Alogp-1.75
Alogp23.06
Apol 188.9745
Bpol 123.8375
EccentricConnectivityIndexDescriptor 4528
FmfDescriptor 0.6782
Fsp3 0.9322
FragmentComplexityDescriptor 28618.28
PetitjeanNumber 0.4839
LipinskiRuleOf5Failures 4
WienerPathNumber44588
Xlogp 2.427
ZagrebIndex 500
TopoPSA 450.12