Q105362455

[object Object]
Name4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-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
WikidataQ105362455
Mol. formulaC58H94O25
CAS registry number-
Mol. weight1191.3542

Representations

Temporary LOTUS idLTS0273940
Name4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-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 SMILESCC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OCC(O)C(O)C7OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)OC(CO)C(O)C2O)C(O)C(O)C1O
2D SMILESCC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OCC(O)C(O)C7OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)OC(CO)C(O)C2O)C(O)C(O)C1O
IUPAC name4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-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/C58H94O25/c1-24-34(63)39(68)42(71)48(76-24)82-46-40(69)38(67)30(20-59)78-51(46)83-52(73)58-17-15-53(3,4)19-27(58)26-9-10-32-54(5)13-12-33(55(6,23-60)31(54)11-14-57(32,8)56(26,7)16-18-58)79-50-45(37(66)29(62)22-75-50)81-49-43(72)44(35(64)25(2)77-49)80-47-41(70)36(65)28(61)21-74-47/h9,24-25,27-51,59-72H,10-23H2,1-8H3
InChIKeyYTZOMFBCPMYCET-UHFFFAOYSA-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 number177
Heavy atom number83
Bond count92
Number of carbons58
Minimal number of rings10
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.18
Alogp-0.76
Alogp20.58
Apol 184.8085
Bpol 122.8795
EccentricConnectivityIndexDescriptor 4400
FmfDescriptor 0.6988
Fsp3 0.9483
FragmentComplexityDescriptor 27790.25
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber39746
Xlogp 2.358
ZagrebIndex 480
TopoPSA 392.59