Q105213127

[object Object]
Name(1s,3ar,3bs,7s,9ar,9br,11r,11as)-7-{[(2r,4s,5r,6r)-5-{[(2s,4s,5r,6r)-5-{[(2s,4s,5r,6r)-5-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-3a,3b-dihydroxy-1-[(1s)-1-hydroxyethyl]-9a,11a-dimethyl-1h,2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl benzoate
WikidataQ105213127
Mol. formulaC56H86O19
CAS registry number-
Mol. weight1063.2728

Representations

Temporary LOTUS idLTS0090112
Name(1s,3ar,3bs,7s,9ar,9br,11r,11as)-7-{[(2r,4s,5r,6r)-5-{[(2s,4s,5r,6r)-5-{[(2s,4s,5r,6r)-5-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-3a,3b-dihydroxy-1-[(1s)-1-hydroxyethyl]-9a,11a-dimethyl-1h,2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl benzoate
Canonical SMILESCO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)c6ccccc6)[C@]6(C)[C@@H]([C@H](C)O)CC[C@]76O)C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
2D SMILESCOC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1
IUPAC name(1S,3aR,3bS,7S,9aR,9bR,11R,11aS)-7-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-3a,3b-dihydroxy-1-[(1S)-1-hydroxyethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl benzoate
InChIInChI=1S/C56H86O19/c1-28(57)36-19-22-56(62)54(36,7)41(72-51(60)33-15-13-12-14-16-33)27-40-53(6)20-18-35(23-34(53)17-21-55(40,56)61)71-42-24-37(63-8)47(30(3)67-42)73-43-25-38(64-9)48(31(4)68-43)74-44-26-39(65-10)49(32(5)69-44)75-52-46(59)50(66-11)45(58)29(2)70-52/h12-17,28-32,35-50,52,57-59,61-62H,18-27H2,1-11H3/t28-,29+,30+,31+,32+,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50-,52-,53-,54-,55-,56+/m0/s1
InChIKeyPQACGWHWKLMNBL-CNLFVVOCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)C2CC3C4C(=CCC3C5CCCC25)CCCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Araujia  Araujia sericifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsPregnane steroids

Molecular Properties

Total atom number161
Heavy atom number75
Bond count83
Number of carbons56
Minimal number of rings9
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.39
Alogp3.29
Alogp210.83
Apol 171.1422
Bpol 119.8818
EccentricConnectivityIndexDescriptor 4216
FmfDescriptor 0.7067
Fsp3 0.8393
FragmentComplexityDescriptor 23011.19
PetitjeanNumber 0.4848
LipinskiRuleOf5Failures 3
WienerPathNumber34571
Xlogp 3.181
ZagrebIndex 422
TopoPSA 238.21