Q105182914

[object Object]
Name(1r,2r,5s,7r,9s,11s,12r,15s,16s,17r)-15-acetyl-5-{[(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}-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl benzoate
WikidataQ105182914
Mol. formulaC56H84O21
CAS registry number-
Mol. weight1093.2557

Representations

Temporary LOTUS idLTS0173422
Name(1r,2r,5s,7r,9s,11s,12r,15s,16s,17r)-15-acetyl-5-{[(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}-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-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@H]7C[C@@H](OC(=O)c8ccccc8)[C@]8(C)[C@](O)(C(C)=O)CC[C@]8(O)[C@]7(O)C[C@@H]7O[C@@]76C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
2D SMILESCOC1CC(OC2CCC3(C)C4CC(OC(=O)c5ccccc5)C5(C)C(O)(C(C)=O)CCC5(O)C4(O)CC4OC43C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1
IUPAC name(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5-{[(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}-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl benzoate
InChIInChI=1S/C56H84O21/c1-27-43(58)48(67-11)44(59)50(71-27)76-47-30(4)70-42(23-36(47)66-10)75-46-29(3)69-41(22-35(46)65-9)74-45-28(2)68-40(21-34(45)64-8)72-33-17-18-51(6)37-24-38(73-49(60)32-15-13-12-14-16-32)52(7)53(61,31(5)57)19-20-56(52,63)54(37,62)26-39-55(51,25-33)77-39/h12-16,27-30,33-48,50,58-59,61-63H,17-26H2,1-11H3/t27-,28-,29-,30-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,50+,51-,52-,53-,54+,55+,56-/m1/s1
InChIKeyNOZMKFSCTJXXLK-ANRREIAASA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)C2CC3C(CC4OC54CCCCC35)C6CCCC26

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 number77
Bond count86
Number of carbons56
Minimal number of rings10
Maximal number of rings22

Molecular Descriptors

NP-likeness score 1.56
Alogp0.95
Alogp20.9
Apol 171.4126
Bpol 120.5694
EccentricConnectivityIndexDescriptor 4370
FmfDescriptor 0.7013
Fsp3 0.8571
FragmentComplexityDescriptor 23048.21
PetitjeanNumber 0.4848
LipinskiRuleOf5Failures 3
WienerPathNumber36414
Xlogp 2.058
ZagrebIndex 446
TopoPSA 267.81