Q105121338

[object Object]
Name3-[(3s,3as,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
WikidataQ105121338
Mol. formulaC30H50O5
CAS registry number-
Mol. weight490.7161

Representations

Temporary LOTUS idLTS0037106
Name3-[(3s,3as,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Canonical SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)O
2D SMILESC=C(C)C1CCC2(C)C(CC(O)C3C(C(C)(O)CC=CC(C)(C)O)CCC32C)C1(C)CCC(=O)O
IUPAC name3-[(3S,3aS,4R,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
InChIInChI=1S/C30H50O5/c1-19(2)20-10-16-28(6)23(27(20,5)15-12-24(32)33)18-22(31)25-21(11-17-29(25,28)7)30(8,35)14-9-13-26(3,4)34/h9,13,20-23,25,31,34-35H,1,10-12,14-18H2,2-8H3,(H,32,33)/b13-9+/t20-,21-,22+,23+,25+,27-,28+,29+,30-/m0/s1
InChIKeyIVWHYNKOPOPMJS-NIWGLMRLSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3CCCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Betulaceae  Alnus  Alnus japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsDammarane and Protostane triterpenoids

Molecular Properties

Total atom number85
Heavy atom number35
Bond count37
Number of carbons30
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.55
Alogp4.6
Alogp221.19
Apol 90.1497
Bpol 55.6183
EccentricConnectivityIndexDescriptor 811
FmfDescriptor 0.3714
Fsp3 0.8333
FragmentComplexityDescriptor 6379.05
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber3474
Xlogp 6.629
ZagrebIndex 196
TopoPSA 97.99