Methyl 3Alpha-Acetoxy-27-Hydroxylup-20(29)-En-24-Oate
PubChem CID: 44575408
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| Compound Synonyms | CHEMBL449310, methyl 3alpha-acetoxy-27-hydroxylup-20(29)-en-24-oate, methyl (1R,3aR,5aS,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(hydroxymethyl)-3a,5b,8,11a-tetramethyl-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-8-carboxylate, methyl (1R,3aR,5aS,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(hydroxymethyl)-3a,5b,8,11a-tetramethyl-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-8-carboxylate, BDBM50259883 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P48147 |
| Iupac Name | methyl (1R,3aR,5aS,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(hydroxymethyl)-3a,5b,8,11a-tetramethyl-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-8-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT1591 |
| Xlogp | 8.1 |
| Molecular Formula | C33H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZFWHMKAQGWDTK-RPSYARDLSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -5.104 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.661 |
| Compound Name | Methyl 3Alpha-Acetoxy-27-Hydroxylup-20(29)-En-24-Oate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.806498800000003 |
| Inchi | InChI=1S/C33H52O5/c1-20(2)22-11-14-29(4)17-18-33(19-34)23(27(22)29)9-10-24-30(5)15-13-26(38-21(3)35)32(7,28(36)37-8)25(30)12-16-31(24,33)6/h22-27,34H,1,9-19H2,2-8H3/t22-,23+,24+,25+,26+,27+,29+,30+,31+,32+,33-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C(=O)OC)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all