Q105249913

[object Object]
Name(3s,4ar,6ar,6br,8s,8as,9s,12s,12as,12br,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picene-3,8,9-triol
WikidataQ105249913
Mol. formulaC30H50O3
CAS registry number-
Mol. weight458.7173

Representations

Temporary LOTUS idLTS0093917
Name(3s,4ar,6ar,6br,8s,8as,9s,12s,12as,12br,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picene-3,8,9-triol
Canonical SMILESCC1=C[C@H](O)[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C
2D SMILESCC1=CC(O)C2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
IUPAC name(3S,4aR,6aR,6bR,8S,8aS,9S,12S,12aS,12bR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8,9-triol
InChIInChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1
InChIKeySCAPWGHHHZEERU-DVYMRSPSSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCC2C(C1)CCC3C2CCC4C5CCCCC5CCC43

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Chrysanthemum  Chrysanthemum morifolium 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Calendula  Calendula officinalis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Chrysanthemum  Chrysanthemum morifolium 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Calendula  Calendula officinalis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number83
Heavy atom number33
Bond count37
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp5.28
Alogp227.88
Apol 88.5456
Bpol 54.6603
EccentricConnectivityIndexDescriptor 667
FmfDescriptor 0.6667
Fsp3 0.9333
FragmentComplexityDescriptor 6513.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2596
Xlogp 8.058
ZagrebIndex 204
TopoPSA 60.69