Temporary LOTUS id | LTS0076238 |
Name | Alnulin |
Canonical SMILES | CC1(C)CC[C@]2(C)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 |
2D SMILES | CC1(C)CCC2(C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O)CCC43C)C2C1 |
IUPAC name | (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol |
InChI | InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 |
InChIKey | GGGUGZHBAOMSFJ-GADYQYKKSA-N |
Deep SMILES | could not be computed |
Murcko Framework | C1=C2C(CCC3C2CCC4CCCCC43)C5CCCCC5C1 |
Pathway | Superclass | Class |
Terpenoids | Triterpenoids | Taraxerane triterpenoids |
Total atom number | 81 |
Heavy atom number | 31 |
Bond count | 35 |
Number of carbons | 30 |
Minimal number of rings | 5 |
Maximal number of rings | 14 |
NP-likeness score | 1 |
Alogp | 7.3 |
Alogp2 | 53.34 |
Apol | 86.9417 |
Bpol | 54.6603 |
EccentricConnectivityIndexDescriptor | 629 |
FmfDescriptor | 0.7097 |
Fsp3 | 0.9333 |
FragmentComplexityDescriptor | 6295.01 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 1 |
WienerPathNumber | 2260 |
Xlogp | 11.352 |
ZagrebIndex | 194 |
TopoPSA | 20.23 |