Q105215864

[object Object]
Name2-[(1z,2r,3s,4s)-4-hydroxy-3-{2-[(2s,3s)-3-[(1r,3e)-1-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl]ethyl}-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal
WikidataQ105215864
Mol. formulaC30H50O5
CAS registry number-
Mol. weight490.7161

Representations

Temporary LOTUS idLTS0266067
Name2-[(1z,2r,3s,4s)-4-hydroxy-3-{2-[(2s,3s)-3-[(1r,3e)-1-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl]ethyl}-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal
Canonical SMILESCC(C)=CCC/C(C)=C/C[C@@H](O)[C@]1(C)O[C@H]1CC[C@@]1(C)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
2D SMILESCC(C)=CCCC(C)=CCC(O)C1(C)OC1CCC1(C)C(CCCO)C(=C(C)C=O)CCC1(C)O
IUPAC name2-[(1Z,2R,3S,4S)-4-hydroxy-3-{2-[(2S,3S)-3-[(1R,3E)-1-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl]ethyl}-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal
InChIInChI=1S/C30H50O5/c1-21(2)10-8-11-22(3)13-14-26(33)30(7)27(35-30)16-17-28(5)25(12-9-19-31)24(23(4)20-32)15-18-29(28,6)34/h10,13,20,25-27,31,33-34H,8-9,11-12,14-19H2,1-7H3/b22-13+,24-23-/t25-,26-,27+,28+,29+,30+/m1/s1
InChIKeyPWIUYVBRAXUOPC-YIRAOQAWSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC1CCC2CCCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Iris  Iris tectorum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|TriterpenoidsPolypodane triterpenoids|Acyclic triterpenoids

Molecular Properties

Total atom number85
Heavy atom number35
Bond count36
Number of carbons30
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.19
Alogp5.59
Alogp231.2
Apol 90.1497
Bpol 57.5343
EccentricConnectivityIndexDescriptor 991
FmfDescriptor 0.3143
Fsp3 0.7667
FragmentComplexityDescriptor 6206.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4210
Xlogp 4.222
ZagrebIndex 178
TopoPSA 90.29