Q105372927

[object Object]
Name(2s)-2-(3-hydroxy-8,8-dimethyl-1,4-dioxo-6,7-dihydro-5h-phenanthren-2-yl)propyl (9z)-octadec-9-enoate
WikidataQ105372927
Mol. formulaC37H54O5
CAS registry number-
Mol. weight578.8231

Representations

Temporary LOTUS idLTS0014289
Name(2s)-2-(3-hydroxy-8,8-dimethyl-1,4-dioxo-6,7-dihydro-5h-phenanthren-2-yl)propyl (9z)-octadec-9-enoate
Canonical SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O
2D SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O
IUPAC name(2S)-2-(3-hydroxy-8,8-dimethyl-1,4-dioxo-1,4,5,6,7,8-hexahydrophenanthren-2-yl)propyl (9Z)-octadec-9-enoate
InChIInChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,40H,5-11,14-22,25-26H2,1-4H3/b13-12-/t27-/m1/s1
InChIKeyZDZOJQPZBICBMD-MEOKJUQFSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1cc2c(c3c1CC=CC3)CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia miltiorrhiza Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|Polyketides||

Molecular Properties

Total atom number96
Heavy atom number42
Bond count44
Number of carbons37
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.15
Alogp10.61
Alogp2112.5
Apol 105.1368
Bpol 63.8232
EccentricConnectivityIndexDescriptor 1940
FmfDescriptor 0.3333
Fsp3 0.6486
FragmentComplexityDescriptor 7882.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber8688
Xlogp 12.773
ZagrebIndex 206
TopoPSA 80.67