Q105138165

[object Object]
NameMethyl 2-[(1s,3r,4r,5s,7s,8s,9s,10s,11s,12s,16r)-4,5,10-tris(acetyloxy)-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate
WikidataQ105138165
Mol. formulaC33H42O13
CAS registry number-
Mol. weight646.6801

Representations

Temporary LOTUS idLTS0029073
NameMethyl 2-[(1s,3r,4r,5s,7s,8s,9s,10s,11s,12s,16r)-4,5,10-tris(acetyloxy)-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate
Canonical SMILESCOC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](c5ccoc5)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C(=O)[C@@H]4C)[C@]12C
2D SMILESCOC(=O)CC1C(C)(C)C(OC(C)=O)C(OC(C)=O)C2OC34CC(=O)OC(c5ccoc5)C3(C)C(OC(C)=O)C(C(=O)C4C)C21C
IUPAC namemethyl 2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-tris(acetyloxy)-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate
InChIInChI=1S/C33H42O13/c1-15-24(39)23-27(43-17(3)35)32(8)26(19-10-11-41-14-19)45-22(38)13-33(15,32)46-29-25(42-16(2)34)28(44-18(4)36)30(5,6)20(31(23,29)7)12-21(37)40-9/h10-11,14-15,20,23,25-29H,12-13H2,1-9H3/t15-,20-,23+,25-,26-,27-,28+,29-,31-,32+,33-/m0/s1
InChIKeyKBFRUTVJXWMSRC-LRJYQUDRSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCCC34OC5CCCCC5C(CC3)CC24

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Cipadessa  Cipadessa cinerascens Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Cipadessa  Cipadessa baccifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number88
Heavy atom number46
Bond count50
Number of carbons33
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.03
Alogp1.45
Alogp22.09
Apol 96.5113
Bpol 65.0747
EccentricConnectivityIndexDescriptor 924
FmfDescriptor 0.4783
Fsp3 0.697
FragmentComplexityDescriptor 6394.13
PetitjeanNumber 0.4167
LipinskiRuleOf5Failures 2
WienerPathNumber5769
Xlogp 1.963
ZagrebIndex 262
TopoPSA 170.94