Q105299463

[object Object]
Name(1r,3as,3bs,5as,7s,8r,9ar,9bs,11ar)-1-[(2s,3r,4r,5s)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-one
WikidataQ105299463
Mol. formulaC28H48O5
CAS registry number-
Mol. weight464.6788

Representations

Temporary LOTUS idLTS0131918
Name(1r,3as,3bs,5as,7s,8r,9ar,9bs,11ar)-1-[(2s,3r,4r,5s)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-one
Canonical SMILESCC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C
2D SMILESCC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
IUPAC name(1R,3aS,3bS,5aS,7S,8R,9aR,9bS,11aR)-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-one
InChIInChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27-,28+/m0/s1
InChIKeyVYUIKSFYFRVQLF-HGCMHOJBSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C4CCCC4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Brassicaceae  Raphanus  Raphanus sativus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Equisetaceae  Equisetum  Equisetum arvense Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Picea  Picea sitchensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygonaceae  Fagopyrum  Fagopyrum esculentum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Convolvulaceae  Ipomoea  Ipomoea purpurea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Lablab  Lablab purpureus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Betulaceae  Alnus  Alnus glutinosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus sylvestris Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsSteroids|SteroidsCholestane steroids|Ergostane steroids

Molecular Properties

Total atom number81
Heavy atom number33
Bond count36
Number of carbons28
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.01
Alogp3.49
Alogp212.18
Apol 85.2961
Bpol 53.4319
EccentricConnectivityIndexDescriptor 794
FmfDescriptor 0.5152
Fsp3 0.9643
FragmentComplexityDescriptor 6000.05
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber3014
Xlogp 5.655
ZagrebIndex 188
TopoPSA 97.99