Q82518359

[object Object]
Name(1r,3r,3as,3bs,5r,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s)-5-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol
WikidataQ82518359
Mol. formulaC27H48O6
CAS registry number-
Mol. weight468.6675

Representations

Temporary LOTUS idLTS0196141
Name(1r,3r,3as,3bs,5r,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s)-5-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol
Canonical SMILESCC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
2D SMILESCC(C)C(O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(O)CC12O
IUPAC name(1R,3R,3aS,3bS,5R,5aS,6R,7S,9aS,9bR,11aR)-1-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-3,3b,5,6,7-pentol
InChIInChI=1S/C27H48O6/c1-14(2)17(28)7-6-15(3)16-12-19(30)24-25(16,4)11-9-21-26(5)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h14-24,28-33H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChIKeyZYJVXGGOTKOCRF-OSPLPSAJSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C4CCCC4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Echinodermata  Echinasteridae  Henricia  Henricia leviuscula Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCholestane steroids

Molecular Properties

Total atom number81
Heavy atom number33
Bond count36
Number of carbons27
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.2
Alogp1.89
Alogp23.57
Apol 84.3381
Bpol 52.4739
EccentricConnectivityIndexDescriptor 782
FmfDescriptor 0.5152
Fsp3 1
FragmentComplexityDescriptor 6000.06
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2928
Xlogp 3.595
ZagrebIndex 190
TopoPSA 121.38