Q105252678

[object Object]
Name(1r,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-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-9a,11a-dimethyl-1h,2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-hydroxybenzoate
WikidataQ105252678
Mol. formulaC56H84O20
CAS registry number-
Mol. weight1077.2563

Representations

Temporary LOTUS idLTS0048918
Name(1r,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-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-9a,11a-dimethyl-1h,2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-hydroxybenzoate
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)c6ccccc6O)[C@]6(C)[C@H](C(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)c3ccccc3O)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(1R,3aR,3bS,7S,9aR,9bR,11R,11aS)-1-acetyl-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-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl 2-hydroxybenzoate
InChIInChI=1S/C56H84O20/c1-27(57)35-18-21-56(63)54(35,7)41(73-51(61)34-14-12-13-15-36(34)58)26-40-53(6)19-17-33(22-32(53)16-20-55(40,56)62)72-42-23-37(64-8)47(29(3)68-42)74-43-24-38(65-9)48(30(4)69-43)75-44-25-39(66-10)49(31(5)70-44)76-52-46(60)50(67-11)45(59)28(2)71-52/h12-16,28-31,33,35,37-50,52,58-60,62-63H,17-26H2,1-11H3/t28-,29-,30-,31-,33+,35+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50+,52+,53+,54+,55+,56-/m1/s1
InChIKeySGWRJZKYKAMPKM-GVNOJDNYSA-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 number160
Heavy atom number76
Bond count84
Number of carbons56
Minimal number of rings9
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.39
Alogp2.7
Alogp27.27
Apol 170.6106
Bpol 118.6534
EccentricConnectivityIndexDescriptor 4279
FmfDescriptor 0.6974
Fsp3 0.8214
FragmentComplexityDescriptor 22524.2
PetitjeanNumber 0.4848
LipinskiRuleOf5Failures 3
WienerPathNumber35748
Xlogp 2.896
ZagrebIndex 428
TopoPSA 255.28