Q105379982

[object Object]
Name4-[3a,5a,7-trihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one
WikidataQ105379982
Mol. formulaC23H34O6
CAS registry number-
Mol. weight406.5133

Representations

Temporary LOTUS idLTS0226710
Name4-[3a,5a,7-trihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one
Canonical SMILESCC12CCC3C(CCC4(O)CC(O)CCC34CO)C1(O)CCC2C1=CC(=O)OC1
2D SMILESCC12CCC3C(CCC4(O)CC(O)CCC34CO)C1(O)CCC2C1=CC(=O)OC1
IUPAC name4-[3a,5a,7-trihydroxy-9a-(hydroxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
InChIInChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3
InChIKeyZNDMLUUNNNHNKC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Strophanthus  Strophanthus eminii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Antiaris  Antiaris toxicaria Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Moraceae  Antiaris  Antiaris toxicaria 
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCardenolides

Molecular Properties

Total atom number63
Heavy atom number29
Bond count33
Number of carbons23
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.46
Alogp1.08
Alogp21.17
Apol 67.963
Bpol 40.043
EccentricConnectivityIndexDescriptor 623
FmfDescriptor 0.7586
Fsp3 0.8696
FragmentComplexityDescriptor 3677.06
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1937
Xlogp 1.439
ZagrebIndex 176
TopoPSA 107.22