Q105030312

[object Object]
Name(3s,4s,4ar,6ar,6bs,8ar,11r,12s,12ar,14s,14ar,14bs)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carbaldehyde
WikidataQ105030312
Mol. formulaC31H50O4
CAS registry number-
Mol. weight486.7275

Representations

Temporary LOTUS idLTS0220953
Name(3s,4s,4ar,6ar,6bs,8ar,11r,12s,12ar,14s,14ar,14bs)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carbaldehyde
Canonical SMILESCO[C@@H]1C(O)=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3[C@](C)(C=O)[C@@H](O)CC[C@]3(C)[C@@H]12
2D SMILESCOC1C(O)=C2C3C(C)C(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C=O)C(O)CCC3(C)C12
IUPAC name(3S,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde
InChIInChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h17-22,25-26,33-34H,9-16H2,1-8H3/t18-,19+,20-,21+,22+,25-,26-,27-,28+,29+,30-,31-/m1/s1
InChIKeyHLUVBIFRJRAYSU-ZWJYVEHLSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Microtropis  Microtropis japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number85
Heavy atom number35
Bond count39
Number of carbons31
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.15
Alogp5.33
Alogp228.37
Apol 91.1077
Bpol 57.5343
EccentricConnectivityIndexDescriptor 691
FmfDescriptor 0.6286
Fsp3 0.9032
FragmentComplexityDescriptor 6731.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2944
Xlogp 8.505
ZagrebIndex 212
TopoPSA 66.76