Q105265136

[object Object]
Name(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
WikidataQ105265136
Mol. formulaC30H50O4
CAS registry number-
Mol. weight474.7167

Representations

Temporary LOTUS idLTS0117498
Name(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-9-hydroxy-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Canonical SMILESCC(C)(O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
2D SMILESCC(C)(O)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
IUPAC name(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
InChIInChI=1S/C30H50O4/c1-25(2)20-11-14-29(7)21(27(20,5)13-12-22(25)31)9-8-19-23-18(26(3,4)34)10-15-30(23,24(32)33)17-16-28(19,29)6/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23-,27+,28-,29-,30+/m1/s1
InChIKeyTUZPJVKGJOMBFR-BCKCWPCYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C2CCC4C5CCCC5CCC43

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Relhania  Relhania calycina Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLupane triterpenoids

Molecular Properties

Total atom number84
Heavy atom number34
Bond count38
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.37
Alogp5.43
Alogp229.53
Apol 89.3476
Bpol 55.6183
EccentricConnectivityIndexDescriptor 693
FmfDescriptor 0.6176
Fsp3 0.9667
FragmentComplexityDescriptor 6622.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2853
Xlogp 8.258
ZagrebIndex 210
TopoPSA 77.76