Q105283754

[object Object]
Name(3s,4r,4as,6as,6br,8ar,12ar,12bs,14as,14bs)-3-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1h-picen-2-one
WikidataQ105283754
Mol. formulaC30H50O2
CAS registry number-
Mol. weight442.7179

Representations

Temporary LOTUS idLTS0075707
Name(3s,4r,4as,6as,6br,8ar,12ar,12bs,14as,14bs)-3-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1h-picen-2-one
Canonical SMILESC[C@H]1[C@H](O)C(=O)C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C
2D SMILESCC1C(O)C(=O)CC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C
IUPAC name(3S,4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-3-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-2-one
InChIInChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21-,22+,23+,24-,26+,27+,28+,29+,30-/m0/s1
InChIKeyVCKICINOBWSZNZ-ZWDSCLLQSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C2CCC4C5CCCCC5CCC43

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Phyllanthaceae  Leptopus  Leptopus chinensis Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Fungi  Basidiomycota  Physalacriaceae  Armillaria  Armillaria mellea 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Mallotus  Mallotus philippensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Ruscus  Ruscus aculeatus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsFriedelane triterpenoids

Molecular Properties

Total atom number82
Heavy atom number32
Bond count36
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.01
Alogp6.48
Alogp241.99
Apol 87.7437
Bpol 55.6183
EccentricConnectivityIndexDescriptor 648
FmfDescriptor 0.6875
Fsp3 0.9667
FragmentComplexityDescriptor 6404.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2425
Xlogp 12.071
ZagrebIndex 200
TopoPSA 37.3