Q105353309

[object Object]
Name(2s,3s,4s,5r,6r)-6-{[(1r,2r,4s,5r,8r,10s,13r,14r,17s,18r,21r,22r,23s)-2-(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis({[(2z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-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-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
WikidataQ105353309
Mol. formulaC66H102O29
CAS registry number-
Mol. weight1359.5013

Representations

Temporary LOTUS idLTS0165063
Name(2s,3s,4s,5r,6r)-6-{[(1r,2r,4s,5r,8r,10s,13r,14r,17s,18r,21r,22r,23s)-2-(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis({[(2z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-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-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](OC(=O)/C(C)=C\C)[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]2OC(C)=O)[C@@H]3CC1(C)C
2D SMILESCC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C23C(O)OC4(CCC5C6(C)CCC(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)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C
IUPAC name(2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-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-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChIInChI=1S/C66H102O29/c1-14-26(3)53(81)93-50-51(94-54(82)27(4)15-2)66-34(22-60(50,7)8)65(95-59(66)83)21-17-33-62(11)19-18-35(61(9,10)32(62)16-20-63(33,12)64(65,13)23-36(66)85-29(6)69)88-58-49(92-56-44(77)41(74)38(71)30(24-67)86-56)46(45(78)47(90-58)52(79)80)89-57-48(42(75)39(72)31(25-68)87-57)91-55-43(76)40(73)37(70)28(5)84-55/h14-15,28,30-51,55-59,67-68,70-78,83H,16-25H2,1-13H3,(H,79,80)/b26-14-,27-15-/t28-,30+,31+,32-,33+,34-,35-,36+,37-,38-,39-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49+,50-,51-,55-,56-,57-,58+,59-,62-,63+,64-,65-,66+/m0/s1
InChIKeyYRYSQLOILWGFEQ-HSYHLHSESA-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 number197
Heavy atom number95
Bond count104
Number of carbons66
Minimal number of rings10
Maximal number of rings24

Molecular Descriptors

NP-likeness score 0.99
Alogp1.18
Alogp21.39
Apol 207.4309
Bpol 138.3311
EccentricConnectivityIndexDescriptor 4583
FmfDescriptor 0.5474
Fsp3 0.8788
FragmentComplexityDescriptor 33506.29
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 4
WienerPathNumber50480
Xlogp 3.934
ZagrebIndex 544
TopoPSA 442.03