Q105352111

[object Object]
Name(2r,3r,4s,5s,6r)-2-{[(2s,3s,4as,6as,8r,10ar,10bs)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1h-naphtho[2,1-b]pyran-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105352111
Mol. formulaC32H54O13
CAS registry number-
Mol. weight646.7646

Representations

Temporary LOTUS idLTS0040188
Name(2r,3r,4s,5s,6r)-2-{[(2s,3s,4as,6as,8r,10ar,10bs)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1h-naphtho[2,1-b]pyran-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESC=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESC=CC1(C)OC2(C)CCC3C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC3(C)C2CC1OC1OC(CO)C(O)C(O)C1O
IUPAC name(2R,3R,4S,5S,6R)-2-{[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C32H54O13/c1-7-31(5)20(44-28-26(40)24(38)22(36)16(14-34)42-28)12-18-30(4)10-9-19(29(2,3)17(30)8-11-32(18,6)45-31)43-27-25(39)23(37)21(35)15(13-33)41-27/h7,15-28,33-40H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27+,28+,30-,31+,32+/m1/s1
InChIKeyYQAFRMVSHDKVGY-WYLLUEDOSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC2C1CCC3CCCCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Microtropis  Microtropis japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|TriterpenoidsLabdane diterpenoids|Dammarane and Protostane triterpenoids

Molecular Properties

Total atom number99
Heavy atom number45
Bond count49
Number of carbons32
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.15
Alogp-0.53
Alogp20.28
Apol 102.7528
Bpol 68.6132
EccentricConnectivityIndexDescriptor 1327
FmfDescriptor 0.6222
Fsp3 0.9375
FragmentComplexityDescriptor 8629.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber7104
Xlogp 1.254
ZagrebIndex 256
TopoPSA 207.99