Q105380893

[object Object]
Name(4s,4as,5as,6s,12as)-2-acetyl-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,11-dione
WikidataQ105380893
Mol. formulaC23H25NO8
CAS registry number-
Mol. weight443.4474

Representations

Temporary LOTUS idLTS0058161
Name(4s,4as,5as,6s,12as)-2-acetyl-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,11-dione
Canonical SMILESCC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O
2D SMILESCC(=O)C1=C(O)C(N(C)C)C2CC3C(=C(O)C2(O)C1=O)C(=O)c1c(O)cccc1C3(C)O
IUPAC name(4S,4aS,5aS,6S,12aS)-2-acetyl-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,4,4a,5,5a,6,11,12a-octahydrotetracene-1,11-dione
InChIInChI=1S/C23H25NO8/c1-9(25)14-19(28)17(24(3)4)12-8-11-16(21(30)23(12,32)20(14)29)18(27)15-10(22(11,2)31)6-5-7-13(15)26/h5-7,11-12,17,26,28,30-32H,8H2,1-4H3/t11-,12-,17-,22+,23+/m0/s1
InChIKeyZPHAATWBCGBELI-OIVQWWNTSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CC3=CC4CC=CCC4CC3C2

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Bacteria  Actinobacteria  Streptomycetaceae  Streptomyces  Streptomyces psammoticus 
Ref:

Chemical ontology


PathwaySuperclassClass
PolyketidesPolycyclic aromatic polyketidesTetracyclines

Molecular Properties

Total atom number57
Heavy atom number32
Bond count35
Number of carbons23
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.93
Alogp-0.52
Alogp20.27
Apol 64.6658
Bpol 32.1842
EccentricConnectivityIndexDescriptor 582
FmfDescriptor 0.5625
Fsp3 0.4348
FragmentComplexityDescriptor 2608.09
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber2350
Xlogp 0.351
ZagrebIndex 186
TopoPSA 155.6