Q105123162

[object Object]
Name(2s,3s,4s,5r,6r)-6-{[(1r,2r,4s,5r,8r,10s,13r,14r,17s,18r,21r,22r,23s)-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-2,22-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
WikidataQ105123162
Mol. formulaC64H100O28
CAS registry number-
Mol. weight1317.4645

Representations

Temporary LOTUS idLTS0157279
Name(2s,3s,4s,5r,6r)-6-{[(1r,2r,4s,5r,8r,10s,13r,14r,17s,18r,21r,22r,23s)-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-2,22-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]1C[C@]2(C)[C@@]3(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]7O[C@@H](C)[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@]42C)O[C@H](O)[C@@]12[C@@H](OC(=O)/C(C)=C\C)[C@H](O)C(C)(C)C[C@@H]32
2D SMILESCC=C(C)C(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(OC5OC(C(=O)O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC23OC(O)C12C(OC(=O)C(C)=CC)C(O)C(C)(C)CC23
IUPAC name(2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-2,22-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/C64H100O28/c1-13-25(3)51(79)85-34-22-62(12)61(11)19-15-30-59(8,9)33(17-18-60(30,10)31(61)16-20-63(62)32-21-58(6,7)48(76)49(64(32,34)57(81)92-63)91-52(80)26(4)14-2)86-56-47(90-54-42(74)39(71)36(68)28(23-65)83-54)44(43(75)45(88-56)50(77)78)87-55-46(40(72)37(69)29(24-66)84-55)89-53-41(73)38(70)35(67)27(5)82-53/h13-14,27-49,53-57,65-76,81H,15-24H2,1-12H3,(H,77,78)/b25-13-,26-14-/t27-,28+,29+,30-,31+,32-,33-,34+,35-,36-,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,53-,54-,55-,56+,57-,60-,61+,62-,63-,64+/m0/s1
InChIKeyIZFBNTANEVAZPL-LELYMFKVSA-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 number192
Heavy atom number92
Bond count101
Number of carbons64
Minimal number of rings10
Maximal number of rings24

Molecular Descriptors

NP-likeness score 0.98
Alogp0.8
Alogp20.64
Apol 201.7753
Bpol 133.2707
EccentricConnectivityIndexDescriptor 4300
FmfDescriptor 0.5652
Fsp3 0.8906
FragmentComplexityDescriptor 32029.28
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber45966
Xlogp 3.194
ZagrebIndex 530
TopoPSA 435.96