Q105019479

[object Object]
Name4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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
WikidataQ105019479
Mol. formulaC64H104O30
CAS registry number-
Mol. weight1353.4951

Representations

Temporary LOTUS idLTS0167321
Name4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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(COC3OC(CO)C(O)C(O)C3O)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(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
IUPAC name4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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/C64H104O30/c1-25-36(69)42(75)47(80)54(86-25)93-51-44(77)41(74)32(23-85-52-46(79)43(76)40(73)31(20-65)88-52)89-57(51)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-56-50(39(72)30(68)22-84-56)92-55-48(81)49(37(70)26(2)87-55)91-53-45(78)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3
InChIKeyGTUICKMHVRKDMF-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 number198
Heavy atom number94
Bond count104
Number of carbons64
Minimal number of rings11
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1.18
Alogp-2.51
Alogp26.3
Apol 206.0465
Bpol 137.6435
EccentricConnectivityIndexDescriptor 5340
FmfDescriptor 0.7021
Fsp3 0.9531
FragmentComplexityDescriptor 34522.3
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber55728
Xlogp 0.821
ZagrebIndex 540
TopoPSA 471.74