Q105156218

[object Object]
Name(2s,4ar,4br,6ar,12ar,12br,14ar)-1,1,4a,6a,8,12b-hexamethyl-2h,3h,4h,4bh,5h,6h,12h,12ah,13h,14h,14ah-naphtho[2,1-a]xanthene-2,10-diol
WikidataQ105156218
Mol. formulaC27H40O3
CAS registry number-
Mol. weight412.6057

Representations

Temporary LOTUS idLTS0144962
Name(2s,4ar,4br,6ar,12ar,12br,14ar)-1,1,4a,6a,8,12b-hexamethyl-2h,3h,4h,4bh,5h,6h,12h,12ah,13h,14h,14ah-naphtho[2,1-a]xanthene-2,10-diol
Canonical SMILESCc1cc(O)cc2c1O[C@]1(C)CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@H]1C2
2D SMILESCc1cc(O)cc2c1OC1(C)CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1C2
IUPAC name(2S,4aR,4bR,6aR,12aR,12bR,14aR)-1,1,4a,6a,8,12b-hexamethyl-1H,2H,3H,4H,4aH,4bH,5H,6H,6aH,12H,12aH,12bH,13H,14H,14aH-naphtho[2,1-a]xanthene-2,10-diol
InChIInChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21+,22-,25-,26+,27+/m0/s1
InChIKeyLRMHPGVONLYGQD-LQAZUCIASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC3C1CCC4C5CCCCC5CCC34

Organism taxonomy


DomainFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Dictyotaceae  Stypopodium  Stypopodium flabelliforme Wikidata logo
Ref:
Wikidata logo

DomainFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Dictyotaceae  Stypopodium  Stypopodium flabelliforme Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsTetraketide meroterpenoids

Molecular Properties

Total atom number70
Heavy atom number30
Bond count34
Number of carbons27
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp5.93
Alogp235.17
Apol 76.5977
Bpol 45.6443
EccentricConnectivityIndexDescriptor 612
FmfDescriptor 0.7333
Fsp3 0.7778
FragmentComplexityDescriptor 4606.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2106
Xlogp 7.169
ZagrebIndex 184
TopoPSA 49.69