Q105232391

[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 benzoate
WikidataQ105232391
Mol. formulaC55H82O19
CAS registry number-
Mol. weight1047.2303

Representations

Temporary LOTUS idLTS0196297
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 benzoate
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)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)c6ccccc6)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 benzoate
InChIInChI=1S/C55H82O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,54)62/h11-16,28-31,35-49,57-58,60-62H,17-27H2,1-10H3/t28-,29-,30-,31-,35+,36+,37-,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,51+,52-,53-,54+,55-/m1/s1
InChIKeyQZUYNWNKCRNRLD-DVUDMZGASA-N
Deep SMILEScould not be computed
Murcko FrameworkO(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 number156
Heavy atom number74
Bond count82
Number of carbons55
Minimal number of rings9
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.58
Alogp2.59
Alogp26.69
Apol 166.715
Bpol 114.551
EccentricConnectivityIndexDescriptor 4177
FmfDescriptor 0.7162
Fsp3 0.8182
FragmentComplexityDescriptor 21494.19
PetitjeanNumber 0.4848
LipinskiRuleOf5Failures 3
WienerPathNumber33548
Xlogp 2.437
ZagrebIndex 420
TopoPSA 246.05