(2S,5S)-6-hydroxy-5-(2-hydroxyethyl)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
PubChem CID: 162915229
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,5S)-6-hydroxy-5-(2-hydroxyethyl)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C32H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXQZDWWJEWCQPT-TVXBYUSTSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.048 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.662 |
| Compound Name | (2S,5S)-6-hydroxy-5-(2-hydroxyethyl)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.138329800000003 |
| Inchi | InChI=1S/C32H54O5/c1-28(2)25-11-10-24-23(30(25,5)16-14-26(28)34)13-18-31(6)22(12-17-32(24,31)7)21(27(35)36)9-8-20(15-19-33)29(3,4)37/h20-22,25-26,33-34,37H,8-19H2,1-7H3,(H,35,36)/t20-,21-,22-,25-,26+,30+,31-,32+/m0/s1 |
| Smiles | C[C@@]12CCC3=C([C@]1(CC[C@H]2[C@H](CC[C@@H](CCO)C(C)(C)O)C(=O)O)C)CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iva Asperifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients