(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-benzoyloxy-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID: 134138346
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| Compound Synonyms | CHEMBL3930607 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-benzoyloxy-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Is Pains | False |
| Molecular Formula | C37H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNJFMOMLXJOKAP-AQKPKIRRSA-N |
| Fcsp3 | 0.7297297297297297 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-benzoyloxy-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.381 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 576.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 576.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.151785885714288 |
| Inchi | InChI=1S/C37H52O5/c1-22(2)24-15-18-37(32(40)41)20-19-35(6)25(29(24)37)13-14-28-34(5)21-26(42-31(39)23-11-9-8-10-12-23)30(38)33(3,4)27(34)16-17-36(28,35)7/h8-12,24-30,38H,1,13-21H2,2-7H3,(H,40,41)/t24-,25+,26+,27-,28+,29+,30-,34-,35+,36+,37-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C6=CC=CC=C6)C)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients