Q105308028

[object Object]
Name{1-[1-(acetyloxy)ethyl]-11-(benzoyloxy)-7-[(5-{[5-({5-[(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]-1,3a,3b-trihydroxy-11a-methyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9a-yl}methyl benzoate
WikidataQ105308028
Mol. formulaC65H92O23
CAS registry number-
Mol. weight1241.4147

Representations

Temporary LOTUS idLTS0038199
Name{1-[1-(acetyloxy)ethyl]-11-(benzoyloxy)-7-[(5-{[5-({5-[(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]-1,3a,3b-trihydroxy-11a-methyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9a-yl}methyl benzoate
Canonical SMILESCOC1CC(OC2CCC3(COC(=O)c4ccccc4)C(=CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(O)(C(C)OC(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
2D SMILESCOC1CC(OC2CCC3(COC(=O)c4ccccc4)C(=CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(O)(C(C)OC(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{1-[1-(acetyloxy)ethyl]-11-(benzoyloxy)-7-[(5-{[5-({5-[(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]-1,3a,3b-trihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9a-yl}methyl benzoate
InChIInChI=1S/C65H92O23/c1-34-52(67)57(77-11)53(68)60(82-34)88-56-37(4)81-51(31-46(56)76-10)87-55-36(3)80-50(30-45(55)75-9)86-54-35(2)79-49(29-44(54)74-8)84-43-23-24-62(33-78-58(69)40-18-14-12-15-19-40)42(28-43)22-25-64(72)47(62)32-48(85-59(70)41-20-16-13-17-21-41)61(7)63(71,26-27-65(61,64)73)38(5)83-39(6)66/h12-22,34-38,43-57,60,67-68,71-73H,23-33H2,1-11H3
InChIKeyWLKOSBARKHOYNX-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)CC23C(=CCC4C5CCCC5C(OCc6ccccc6)CC42)CCCC3

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 number180
Heavy atom number88
Bond count97
Number of carbons65
Minimal number of rings10
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.43
Alogp3.74
Alogp214.01
Apol 194.191
Bpol 132.189
EccentricConnectivityIndexDescriptor 5036
FmfDescriptor 0.7045
Fsp3 0.7385
FragmentComplexityDescriptor 28065.23
PetitjeanNumber 0.4848
LipinskiRuleOf5Failures 3
WienerPathNumber49787
Xlogp 4.125
ZagrebIndex 490
TopoPSA 290.81