Q105135503

[object Object]
Name(1s,3ar,3bs,7s,9ar,9br,11r,11ar)-1,3a,3b-trihydroxy-7-{[(2r,4s,5s,6r)-4-hydroxy-5-{[(2s,4r,5s,6r)-4-hydroxy-5-{[(2s,4r,5s,6r)-4-hydroxy-5-{[(2s,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1-[(1r)-1-hydroxyethyl]-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl benzoate
WikidataQ105135503
Mol. formulaC53H80O19
CAS registry number-
Mol. weight1021.193

Representations

Temporary LOTUS idLTS0019608
Name(1s,3ar,3bs,7s,9ar,9br,11r,11ar)-1,3a,3b-trihydroxy-7-{[(2r,4s,5s,6r)-4-hydroxy-5-{[(2s,4r,5s,6r)-4-hydroxy-5-{[(2s,4r,5s,6r)-4-hydroxy-5-{[(2s,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1-[(1r)-1-hydroxyethyl]-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]3[C@H](O)C[C@H](O[C@H]4[C@@H](O)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@](O)([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(OC2C(O)CC(OC3C(O)CC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)c6ccccc6)C6(C)C(O)(C(C)O)CCC76O)C5)OC4C)OC3C)OC2C)OC(C)C1O
IUPAC name(1S,3aR,3bS,7S,9aR,9bR,11R,11aR)-1,3a,3b-trihydroxy-7-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1-[(1R)-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/C53H80O19/c1-26-44(58)37(63-8)24-43(64-26)72-47-29(4)67-42(23-36(47)57)71-46-28(3)66-41(22-35(46)56)70-45-27(2)65-40(21-34(45)55)68-33-15-16-49(6)32(20-33)14-17-52(61)38(49)25-39(69-48(59)31-12-10-9-11-13-31)50(7)51(60,30(5)54)18-19-53(50,52)62/h9-14,26-30,33-47,54-58,60-62H,15-25H2,1-8H3/t26-,27-,28-,29-,30-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49+,50-,51-,52+,53-/m1/s1
InChIKeyJUXLMNHLMQXZTC-YHJOKWOHSA-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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsPregnane steroids

Molecular Properties

Total atom number152
Heavy atom number72
Bond count80
Number of carbons53
Minimal number of rings9
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.56
Alogp1.95
Alogp23.81
Apol 161.8614
Bpol 107.5746
EccentricConnectivityIndexDescriptor 4077
FmfDescriptor 0.7361
Fsp3 0.8302
FragmentComplexityDescriptor 20488.19
PetitjeanNumber 0.4848
LipinskiRuleOf5Failures 4
WienerPathNumber31587
Xlogp 1.744
ZagrebIndex 412
TopoPSA 271.21