Q105035317

[object Object]
NameMethyl (1'r,2'r,3s,9'r,11'r)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.0²,⁷]tridecan]-6'-ene-1'-carboxylate
WikidataQ105035317
Mol. formulaC26H32O7
CAS registry number-
Mol. weight456.5291

Representations

Temporary LOTUS idLTS0124458
NameMethyl (1'r,2'r,3s,9'r,11'r)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.0²,⁷]tridecan]-6'-ene-1'-carboxylate
Canonical SMILESC=C1[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]1(C)CC1=C(C)[C@@]3(C=CC(=O)OC3(C)C)CC[C@]12C
2D SMILESC=C1C2(C)CC3=C(C)C4(C=CC(=O)OC4(C)C)CCC3(C)C1(C(=O)OC)C(=O)C(C)(O)C2=O
IUPAC namemethyl (1'R,2'R,3S,9'R,11'R)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxo-2,6-dihydrospiro[pyran-3,5'-tricyclo[7.3.1.0²,⁷]tridecan]-6'-ene-1'-carboxylate
InChIInChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23-,24-,25-,26-/m1/s1
InChIKeyHYHJAMQARBFCBV-ZFXZZAOISA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CC2(C=C3CC4CCCC(C4)C3CC2)C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Melia  Melia azedarach Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsTetraketide meroterpenoids

Molecular Properties

Total atom number65
Heavy atom number33
Bond count36
Number of carbons26
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.68
Alogp2.55
Alogp26.52
Apol 72.7114
Bpol 42.6466
EccentricConnectivityIndexDescriptor 604
FmfDescriptor 0.5455
Fsp3 0.6154
FragmentComplexityDescriptor 3568.07
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber2450
Xlogp 2.958
ZagrebIndex 200
TopoPSA 106.97