Q105006285

[object Object]
Name(2r,4as,6as,6br,8ar,10s,12ar,12br)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid
WikidataQ105006285
Mol. formulaC35H54O7
CAS registry number-
Mol. weight586.8004

Representations

Temporary LOTUS idLTS0035375
Name(2r,4as,6as,6br,8ar,10s,12ar,12br)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid
Canonical SMILESCC1=C2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
2D SMILESCC1=C2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C
IUPAC name(2R,4aS,6aS,6bR,8aR,10S,12aR,12bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid
InChIInChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23+,24-,25+,27+,28-,29+,32+,33-,34-,35+/m1/s1
InChIKeyGCGPCEUHJCFZIV-GOLIOZFDSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3=CCC4C(CCC5CCCCC54)C3CCC2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Sanguisorba  Sanguisorba officinalis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|TriterpenoidsOleanane triterpenoids|Ursane and Taraxastane triterpenoids

Molecular Properties

Total atom number96
Heavy atom number42
Bond count47
Number of carbons35
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.23
Alogp5.18
Alogp226.79
Apol 103.2208
Bpol 63.8232
EccentricConnectivityIndexDescriptor 1210
FmfDescriptor 0.6905
Fsp3 0.8571
FragmentComplexityDescriptor 8479.07
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber5652
Xlogp 7.927
ZagrebIndex 252
TopoPSA 116.45