[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-triacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
PubChem CID: 21629624
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL448937 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-triacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C38H58O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHCYBXRFSQMBQD-YUUUWBKSSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -5.624 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.582 |
| Compound Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-triacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 642.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.708118800000001 |
| Inchi | InChI=1S/C38H58O8/c1-21(2)27-18-29(45-24(5)41)33-37(11)15-12-26-32(36(37,10)16-17-38(27,33)20-43-22(3)39)28(44-23(4)40)19-30-34(7,8)31(46-25(6)42)13-14-35(26,30)9/h12,21,27-33H,13-20H2,1-11H3/t27-,28-,29+,30-,31-,32-,33+,35+,36-,37+,38+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)OC(=O)C)C)C)COC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all