Q104964200

[object Object]
Name(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-10-{[(2s,3r,4s,5s)-4,5-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
WikidataQ104964200
Mol. formulaC53H86O21
CAS registry number-
Mol. weight1059.2394

Representations

Temporary LOTUS idLTS0240134
Name(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-10-{[(2s,3r,4s,5s)-4,5-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC45C)C3(C)CO)OCC(O)C2O)C(O)C(O)C1O
IUPAC name(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
InChIInChI=1S/C53H86O21/c1-23-32(57)36(61)39(64)43(68-23)72-41-34(59)27(56)21-67-45(41)71-31-12-13-49(5)29(50(31,6)22-55)11-14-52(8)30(49)10-9-25-26-19-48(3,4)15-17-53(26,18-16-51(25,52)7)47(66)74-46-42(38(63)35(60)28(20-54)70-46)73-44-40(65)37(62)33(58)24(2)69-44/h9,23-24,26-46,54-65H,10-22H2,1-8H3/t23-,24-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKeyCLZYWRUNZCUSGT-DAGSWFENSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Sapindaceae  Elattostachys  Elattostachys apetala Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number160
Heavy atom number74
Bond count82
Number of carbons53
Minimal number of rings9
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.18
Alogp0.47
Alogp20.22
Apol 167.4662
Bpol 110.3018
EccentricConnectivityIndexDescriptor 3434
FmfDescriptor 0.6892
Fsp3 0.9434
FragmentComplexityDescriptor 22822.21
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber28225
Xlogp 4.081
ZagrebIndex 430
TopoPSA 333.67