Q77424129

[object Object]
NameMethyl (1r,10s,12r,13r,15s,18s,19s,20r,21r)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0³,⁸.0¹⁰,²¹.0¹²,²⁰.0¹⁵,¹⁹]docosa-3,8-diene-20-carboxylate
WikidataQ77424129
Mol. formulaC26H30O9
CAS registry number-
Mol. weight486.512

Representations

Temporary LOTUS idLTS0172806
NameMethyl (1r,10s,12r,13r,15s,18s,19s,20r,21r)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0³,⁸.0¹⁰,²¹.0¹²,²⁰.0¹⁵,¹⁹]docosa-3,8-diene-20-carboxylate
Canonical SMILESC=C1C2=CC(=O)OC(C)(C)C2=C[C@@H]2O[C@@]3(O)[C@@H](C)O[C@H]4OC(=O)[C@@]5(C)C[C@H]1[C@]2(C)[C@]3(C(=O)OC)[C@@H]45
2D SMILESC=C1C2=CC(=O)OC(C)(C)C2=CC2OC3(O)C(C)OC4OC(=O)C5(C)CC1C2(C)C3(C(=O)OC)C45
IUPAC namemethyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0³,⁸.0¹⁰,²¹.0¹²,²⁰.0¹⁵,¹⁹]docosa-3,8-diene-20-carboxylate
InChIInChI=1S/C26H30O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h8-9,12,15-16,18-19,30H,1,10H2,2-7H3/t12-,15-,16+,18+,19+,23+,24+,25-,26+/m1/s1
InChIKeySSIAJGSCGQAALW-BEQYNWFXSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C2C(=CC3OC4COC5OCC6CC(C2)C3C4C56)C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Trichocomaceae  Penicillium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsTetraketide meroterpenoids

Molecular Properties

Total atom number65
Heavy atom number35
Bond count40
Number of carbons26
Minimal number of rings6
Maximal number of rings38

Molecular Descriptors

NP-likeness score 1.16
Alogp1.77
Alogp23.12
Apol 72.9818
Bpol 45.2502
EccentricConnectivityIndexDescriptor 617
FmfDescriptor 0.6286
Fsp3 0.6538
FragmentComplexityDescriptor 3710.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2682
Xlogp 1.658
ZagrebIndex 222
TopoPSA 117.59