Q105298147

[object Object]
Name2-[(1r,2r,3r,7r,9s,12r,14r,17r,18r,19r,22s)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracos-4-en-22-yl]propan-2-yl acetate
WikidataQ105298147
Mol. formulaC32H48O6
CAS registry number-
Mol. weight528.7211

Representations

Temporary LOTUS idLTS0104712
Name2-[(1r,2r,3r,7r,9s,12r,14r,17r,18r,19r,22s)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracos-4-en-22-yl]propan-2-yl acetate
Canonical SMILESCC(=O)OC(C)(C)[C@H]1O[C@]23OC1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O
2D SMILESCC(=O)OC(C)(C)C1OC23OC1CC(C)C2C1(C)CCC24CC25CCC(O)C(C)(C)C5CC=C4C1(C)C3O
IUPAC name2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracos-4-en-22-yl]propan-2-yl acetate
InChIInChI=1S/C32H48O6/c1-17-15-19-24(27(5,6)36-18(2)33)38-32(37-19)23(17)28(7)13-14-31-16-30(31)12-11-22(34)26(3,4)20(30)9-10-21(31)29(28,8)25(32)35/h10,17,19-20,22-25,34-35H,9,11-16H2,1-8H3/t17-,19?,20+,22+,23-,24+,25-,28-,29-,30-,31+,32-/m1/s1
InChIKeyVWKXWHFAFDZMEM-OVLRMCIOSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2OC13CC4C5=CCC6CCCCC76CC57CCC4C3CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea heracleifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number86
Heavy atom number38
Bond count44
Number of carbons32
Minimal number of rings7
Maximal number of rings28

Molecular Descriptors

NP-likeness score 1.05
Alogp3.66
Alogp213.4
Apol 93.1381
Bpol 59.1799
EccentricConnectivityIndexDescriptor 955
FmfDescriptor 0.6316
Fsp3 0.9063
FragmentComplexityDescriptor 7058.06
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber3902
Xlogp 5.529
ZagrebIndex 248
TopoPSA 85.22