Q105107426

[object Object]
Name(2s,3r,4s,5s,6r)-2-{[2-(7-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol
WikidataQ105107426
Mol. formulaC52H88O22
CAS registry number-
Mol. weight1065.244

Representations

Temporary LOTUS idLTS0003659
Name(2s,3r,4s,5s,6r)-2-{[2-(7-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Canonical SMILESCC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C3CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CCC12C
2D SMILESCC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
IUPAC name(2S,3R,4S,5S,6R)-2-{[2-(7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol
InChIInChI=1S/C52H88O22/c1-22(2)9-8-14-52(7,74-47-43(66)39(62)37(60)31(71-47)21-68-45-41(64)34(57)28(56)20-67-45)25-13-16-51(6)33(25)27(55)17-26-23-10-11-32(49(3,4)24(23)12-15-50(26,51)5)72-48-44(40(63)36(59)30(19-54)70-48)73-46-42(65)38(61)35(58)29(18-53)69-46/h9,23-48,53-66H,8,10-21H2,1-7H3/t23?,24?,25?,26?,27?,28-,29-,30-,31-,32?,33?,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,50?,51?,52?/m1/s1
InChIKeyGVHPHDQYOKDEFV-PHPAJKIUSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C4CCCC4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cucurbitaceae  Gynostemma  Gynostemma pentaphyllum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cucurbitaceae  Gynostemma  Gynostemma pentaphyllum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsDammarane and Protostane triterpenoids

Molecular Properties

Total atom number162
Heavy atom number74
Bond count81
Number of carbons52
Minimal number of rings8
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.2
Alogp-0.89
Alogp20.8
Apol 167.8418
Bpol 111.5302
EccentricConnectivityIndexDescriptor 3512
FmfDescriptor 0.6351
Fsp3 0.9615
FragmentComplexityDescriptor 23159.22
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 4
WienerPathNumber29329
Xlogp 2.31
ZagrebIndex 416
TopoPSA 357.06