Q104995184

[object Object]
NameMethyl 2-[(1r,3r,4r,5s,7s,8r,9r,10r,12s,13s)-4,5-bis(acetyloxy)-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate
WikidataQ104995184
Mol. formulaC31H40O12
CAS registry number-
Mol. weight604.6433

Representations

Temporary LOTUS idLTS0150562
NameMethyl 2-[(1r,3r,4r,5s,7s,8r,9r,10r,12s,13s)-4,5-bis(acetyloxy)-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate
Canonical SMILESC=C1[C@@]23CC(=O)O[C@@H](c4ccoc4)[C@]2(C)C[C@@H](O)[C@@]1(O)[C@]1(C)[C@@H](CC(=O)OC)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O3
2D SMILESC=C1C23CC(=O)OC(c4ccoc4)C2(C)CC(O)C1(O)C1(C)C(O3)C(OC(C)=O)C(OC(C)=O)C(C)(C)C1CC(=O)OC
IUPAC namemethyl 2-[(1R,3R,4R,5S,7S,8R,9R,10R,12S,13S)-4,5-bis(acetyloxy)-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate
InChIInChI=1S/C31H40O12/c1-15-30-13-22(36)42-24(18-9-10-39-14-18)28(30,6)12-20(34)31(15,37)29(7)19(11-21(35)38-8)27(4,5)25(41-17(3)33)23(26(29)43-30)40-16(2)32/h9-10,14,19-20,23-26,34,37H,1,11-13H2,2-8H3/t19-,20+,23-,24-,25+,26-,28-,29+,30-,31+/m0/s1
InChIKeyFHDMRXVKCNUYLT-RFBAFXLMSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCCC34OC5CCCCC5C(CCC23)C4

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 number83
Heavy atom number43
Bond count47
Number of carbons31
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.17
Alogp1.07
Alogp21.14
Apol 90.8557
Bpol 59.0563
EccentricConnectivityIndexDescriptor 907
FmfDescriptor 0.5116
Fsp3 0.6774
FragmentComplexityDescriptor 5763.12
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 2
WienerPathNumber4987
Xlogp 1.19
ZagrebIndex 250
TopoPSA 168.03