[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-hydroxy-3-(1-hydroxynonadecoxy)propanoate
PubChem CID: 44566237
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| Compound Synonyms | CHEMBL461073 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-hydroxy-3-(1-hydroxynonadecoxy)propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 18.5 |
| Molecular Formula | C52H92O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAYVSQURRUAKLA-GPGLTNOESA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -6.646 |
| Rotatable Bond Count | 24.0 |
| Logd | 7.11 |
| Compound Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-hydroxy-3-(1-hydroxynonadecoxy)propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.694 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.694 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 797.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.8731786 |
| Inchi | InChI=1S/C52H92O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(54)56-37-41(53)47(55)57-44-31-33-50(7)42(48(44,4)5)30-34-52(9)43(50)28-27-40-46-39(38(2)3)29-32-49(46,6)35-36-51(40,52)8/h39-46,53-54H,2,10-37H2,1,3-9H3/t39-,40+,41?,42-,43+,44-,45?,46+,49+,50-,51+,52+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCC(O)OCC(C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all