(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-1-isopropenyl-3a,5a,5b,8,8-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
PubChem CID: 11080732
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| Compound Synonyms | CHEMBL3581946, (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-1-isopropenyl-3a,5a,5b,8,8-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-3a,5a,5b,8,8-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]chrysen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.7 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEUODJNSADRKJR-NNENYQEDSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.637 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.221 |
| Compound Name | (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-1-isopropenyl-3a,5a,5b,8,8-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.902413600000003 |
| Inchi | InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-28(6)21(25(20)27)8-9-23-29(28,7)14-11-22-26(3,4)24(32)12-15-30(22,23)18-31/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23-,24-,25+,27+,28+,29+,30+/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(CC[C@@H](C5(C)C)O)CO)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all