Q105373747

[object Object]
Name(2s,3s,4s,5r,6r)-4-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1r,2r,4s,5r,8r,10s,13r,14r,17s,18r,21r,22r,23s)-2,22,23-trihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
WikidataQ105373747
Mol. formulaC59H94O27
CAS registry number-
Mol. weight1235.3638

Representations

Temporary LOTUS idLTS0091551
Name(2s,3s,4s,5r,6r)-4-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1r,2r,4s,5r,8r,10s,13r,14r,17s,18r,21r,22r,23s)-2,22,23-trihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Canonical SMILESC/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]23[C@@H](O)O[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3CC1(C)C
2D SMILESCC=C(C)C(=O)OC1C(O)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C
IUPAC name(2S,3S,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,22,23-trihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChIInChI=1S/C59H94O27/c1-11-22(2)47(75)85-45-44(72)59-28(18-53(45,4)5)58(86-52(59)76)17-13-27-55(8)15-14-30(54(6,7)26(55)12-16-56(27,9)57(58,10)19-29(59)62)80-51-43(84-49-38(70)35(67)32(64)24(20-60)78-49)40(39(71)41(82-51)46(73)74)81-50-42(36(68)33(65)25(21-61)79-50)83-48-37(69)34(66)31(63)23(3)77-48/h11,23-45,48-52,60-72,76H,12-21H2,1-10H3,(H,73,74)/b22-11-/t23-,24+,25+,26-,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45-,48-,49-,50-,51+,52-,55-,56+,57-,58-,59+/m0/s1
InChIKeyZEWBGRYEXJOMLU-WITYNWEHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCCCC2C14CCC5C6CCCCC6CCC5C4CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Maesa  Maesa lanceolata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number180
Heavy atom number86
Bond count95
Number of carbons59
Minimal number of rings10
Maximal number of rings24

Molecular Descriptors

NP-likeness score 0.99
Alogp-1.12
Alogp21.26
Apol 188.1725
Bpol 123.8375
EccentricConnectivityIndexDescriptor 4132
FmfDescriptor 0.6047
Fsp3 0.9322
FragmentComplexityDescriptor 28411.27
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 4
WienerPathNumber39335
Xlogp 1.457
ZagrebIndex 502
TopoPSA 429.89