Q105255002

[object Object]
Name(1r,2r,4r,5's,8as)-4-{[(2r,3r,4s,5s,6r)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-(furan-3-yl)-2-methyl-2'-oxo-3,4,6,7,8,8a-hexahydro-2h-spiro[naphthalene-1,3'-oxolan]-5-ylmethyl acetate
WikidataQ105255002
Mol. formulaC29H38O12
CAS registry number-
Mol. weight578.6059

Representations

Temporary LOTUS idLTS0254724
Name(1r,2r,4r,5's,8as)-4-{[(2r,3r,4s,5s,6r)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-(furan-3-yl)-2-methyl-2'-oxo-3,4,6,7,8,8a-hexahydro-2h-spiro[naphthalene-1,3'-oxolan]-5-ylmethyl acetate
Canonical SMILESCC(=O)OCC1=C2[C@H](CCC1)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
2D SMILESCC(=O)OCC1=C2C(OC3OC(CO)C(O)C(O)C3OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C2CCC1
IUPAC name[(1R,2R,4R,5'S,8aS)-4-{[(2R,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-(furan-3-yl)-2-methyl-2'-oxo-3,4,6,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolan]-5-yl]methyl acetate
InChIInChI=1S/C29H38O12/c1-14-9-20(39-27-26(38-16(3)32)25(34)24(33)22(11-30)40-27)23-18(13-37-15(2)31)5-4-6-19(23)29(14)10-21(41-28(29)35)17-7-8-36-12-17/h7-8,12,14,19-22,24-27,30,33-34H,4-6,9-11,13H2,1-3H3/t14-,19+,20-,21+,22-,24-,25+,26-,27-,29-/m1/s1
InChIKeySKRDIJQANJDROJ-BCDRPHMXSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCC3(CCCC4=CCCCC43)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Teucrium  Teucrium flavum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number79
Heavy atom number41
Bond count45
Number of carbons29
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.07
Alogp1.18
Alogp21.39
Apol 86.0021
Bpol 55.9119
EccentricConnectivityIndexDescriptor 959
FmfDescriptor 0.6341
Fsp3 0.6897
FragmentComplexityDescriptor 5249.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5202
Xlogp 0.724
ZagrebIndex 224
TopoPSA 171.19