(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
PubChem CID: 162879618
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQHSLKUBDCBSFH-LTPUILILSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.341 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.895 |
| Compound Name | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8297066000000015 |
| Inchi | InChI=1S/C30H52O3/c1-25(2)21-11-14-29(7)22(27(21,5)13-12-23(25)32)9-8-20-24-19(26(3,4)33)10-15-30(24,18-31)17-16-28(20,29)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(C)(C)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Latazi (Plant) Rel Props:Source_db:cmaup_ingredients