Q105244720

[object Object]
Name(1s,4as,4bs,7s,9s,10as)-7,9-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid
WikidataQ105244720
Mol. formulaC20H32O5
CAS registry number-
Mol. weight352.4658

Representations

Temporary LOTUS idLTS0231645
Name(1s,4as,4bs,7s,9s,10as)-7,9-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid
Canonical SMILESCC(C)(O)[C@@]1(O)C=C2[C@@H](O)C[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC1
2D SMILESCC1(C(=O)O)CCCC2(C)C3CCC(O)(C(C)(C)O)C=C3C(O)CC12
IUPAC name(1S,4aS,4bS,7S,9S,10aS)-7,9-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
InChIInChI=1S/C20H32O5/c1-17(2,24)20(25)9-6-13-12(11-20)14(21)10-15-18(13,3)7-5-8-19(15,4)16(22)23/h11,13-15,21,24-25H,5-10H2,1-4H3,(H,22,23)/t13-,14+,15+,18+,19+,20+/m1/s1
InChIKeyRSKXVFWGGCGVMM-LUCRAQOWSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCC3CCCCC3C2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Solidago  Solidago rugosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsAbietane diterpenoids

Molecular Properties

Total atom number57
Heavy atom number25
Bond count27
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.76
Alogp2.05
Alogp24.22
Apol 60.5474
Bpol 35.9406
EccentricConnectivityIndexDescriptor 401
FmfDescriptor 0.56
Fsp3 0.85
FragmentComplexityDescriptor 2881.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1290
Xlogp 1.836
ZagrebIndex 146
TopoPSA 97.99