Q105162897

[object Object]
Name4-[(1r)-2-[(1r,2s,4as,8as)-5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl]-1-hydroxyethyl]-2-[(1e)-2-[(1r,2s,4as,8as)-5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl]ethenyl]benzaldehyde
WikidataQ105162897
Mol. formulaC39H56O4
CAS registry number-
Mol. weight588.861

Representations

Temporary LOTUS idLTS0054706
Name4-[(1r)-2-[(1r,2s,4as,8as)-5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl]-1-hydroxyethyl]-2-[(1e)-2-[(1r,2s,4as,8as)-5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl]ethenyl]benzaldehyde
Canonical SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(CO1)[C@@H]2/C=C/c1cc([C@H](O)C[C@H]2[C@@]3(CC[C@H]4C(C)(C)CCC[C@@]42C)CO3)ccc1C=O
2D SMILESCC1(C)CCCC2(C)C1CCC1(CO1)C2C=Cc1cc(C(O)CC2C3(CCC4C(C)(C)CCCC42C)CO3)ccc1C=O
IUPAC name4-[(1R)-2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]-1-hydroxyethyl]-2-[(1E)-2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethenyl]benzaldehyde
InChIInChI=1S/C39H56O4/c1-34(2)15-7-17-36(5)30(34)13-19-38(24-42-38)32(36)12-11-26-21-27(9-10-28(26)23-40)29(41)22-33-37(6)18-8-16-35(3,4)31(37)14-20-39(33)25-43-39/h9-12,21,23,29-33,41H,7-8,13-20,22,24-25H2,1-6H3/b12-11+/t29-,30+,31+,32-,33-,36+,37+,38-,39-/m1/s1
InChIKeyMFOPZWXZVDLCLG-SBQBJNIJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC12CCC3CCCCC3C2C=Cc4cccc(c4)CCC5C6CCCCC6CCC75OC7

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Aframomum  Aframomum sulcatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsLabdane diterpenoids

Molecular Properties

Total atom number99
Heavy atom number43
Bond count49
Number of carbons39
Minimal number of rings7
Maximal number of rings9

Molecular Descriptors

NP-likeness score 1
Alogp7.5
Alogp256.18
Apol 109.1884
Bpol 66.0096
EccentricConnectivityIndexDescriptor 1261
FmfDescriptor 0.7907
Fsp3 0.7692
FragmentComplexityDescriptor 9219.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6458
Xlogp 11.535
ZagrebIndex 260
TopoPSA 62.36