Q105187532

[object Object]
Name(1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-1,3a,3b-trihydroxy-7-{[(2r,4s,5s,6r)-4-hydroxy-5-{[(2s,4s,5r,6r)-5-{[(2s,4r,5r,6r)-5-{[(2s,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate
WikidataQ105187532
Mol. formulaC57H84O19
CAS registry number-
Mol. weight1073.2677

Representations

Temporary LOTUS idLTS0142995
Name(1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-1,3a,3b-trihydroxy-7-{[(2r,4s,5s,6r)-4-hydroxy-5-{[(2s,4s,5r,6r)-5-{[(2s,4r,5r,6r)-5-{[(2s,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate
Canonical SMILESCO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
2D SMILESCOC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)C=Cc6ccccc6)C6(C)C(O)(C(C)=O)CCC76O)C5)OC4C)CC3OC)CC2OC)OC(C)C1O
IUPAC name(1S,3aR,3bS,7S,9aR,9bR,11R,11aS)-1-acetyl-1,3a,3b-trihydroxy-7-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl (2E)-3-phenylprop-2-enoate
InChIInChI=1S/C57H84O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-57(54,56)64/h11-18,30-33,37-43,45-52,59,61-64H,19-29H2,1-10H3/b17-16+/t30-,31-,32-,33-,37+,38+,39-,40+,41-,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1
InChIKeyNYJIMZRTBXHQKC-WPMYHSBJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)C2CC3C4C(=CCC3C5CCCC25)CCCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Asclepias  Asclepias curassavica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsPregnane steroids

Molecular Properties

Total atom number160
Heavy atom number76
Bond count84
Number of carbons57
Minimal number of rings9
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.55
Alogp3.05
Alogp29.33
Apol 171.5686
Bpol 116.7374
EccentricConnectivityIndexDescriptor 4473
FmfDescriptor 0.7237
Fsp3 0.7895
FragmentComplexityDescriptor 22524.19
PetitjeanNumber 0.4857
LipinskiRuleOf5Failures 3
WienerPathNumber36443
Xlogp 2.709
ZagrebIndex 428
TopoPSA 246.05