CID 90644335
PubChem CID: 90644335
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| Compound Synonyms | CHEMBL3289100, 98166-55-3, EX-A6012, BDBM50019160, AKOS040760844, 3??-acetoxy-tirucall-7,24-dien-21oic acid, Lanosta-7,24-dien-21-oic acid, 3-(acetyloxy)-, (3, A,13, A,14, A,17, A,20S)-, (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | O14684, P05979, P35354 |
| Iupac Name | (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT956 |
| Xlogp | 8.3 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCCMMQNWHUARRP-PFTIPHQLSA-N |
| Fcsp3 | 0.8125 |
| Logs | -5.867 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.235 |
| Compound Name | CID 90644335 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.724437600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,12,22-24,26-27H,9,11,13-19H2,1-8H3,(H,34,35)/t22-,23-,24-,26-,27+,30+,31-,32+/m0/s1 |
| Smiles | CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Source_db:cmaup_ingredients