Q105019470

[object Object]
NameMethyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate
WikidataQ105019470
Mol. formulaC35H54O9
CAS registry number-
Mol. weight618.7992

Representations

Temporary LOTUS idLTS0087397
NameMethyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate
Canonical SMILESC=C(C)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=CC[C@@H]([C@H]4CO[C@H](C(C)(C)O)[C@H](O)C4)[C@]3(C)CC[C@@H]2[C@@]1(C)[C@H](CC(=O)OC)OC(C)=O
2D SMILESC=C(C)C1CC(OC(C)=O)C2(C)C3=CCC(C4COC(C(C)(C)O)C(O)C4)C3(C)CCC2C1(C)C(CC(=O)OC)OC(C)=O
IUPAC namemethyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-(acetyloxy)-3-[(3S,5R,6S)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate
InChIInChI=1S/C35H54O9/c1-19(2)24-16-28(43-20(3)36)35(9)26-12-11-23(22-15-25(38)31(42-18-22)32(5,6)40)33(26,7)14-13-27(35)34(24,8)29(44-21(4)37)17-30(39)41-10/h12,22-25,27-29,31,38,40H,1,11,13-18H2,2-10H3/t22-,23+,24+,25-,27-,28-,29+,31+,33+,34+,35+/m1/s1
InChIKeyGTTYAWQXJCCLMS-SMYCZFAKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC(C1)C2CC=C3C4CCCCC4CCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Trichilia  Trichilia elegans Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLanostane, Tirucallane and Euphane triterpenoids

Molecular Properties

Total atom number98
Heavy atom number44
Bond count47
Number of carbons35
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.16
Alogp3.66
Alogp213.42
Apol 104.8248
Bpol 69.5712
EccentricConnectivityIndexDescriptor 1116
FmfDescriptor 0.4318
Fsp3 0.8
FragmentComplexityDescriptor 8309.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber6120
Xlogp 5.026
ZagrebIndex 244
TopoPSA 128.59