(1R,3aS,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol
PubChem CID: 122179222
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| Compound Synonyms | CHEMBL3581950, (1R,3aS,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | YTPQEUBFYGPAJF-KXUQHDAPSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (1R,3aS,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a-(hydroxymethyl)-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-9,11-diol |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -7.157407400000001 |
| Inchi | InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-27(5)20(25(19)30)8-9-22-28(27,6)12-11-21-26(3,4)23(32)16-24(33)29(21,22)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,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([C@@H](C[C@H](C5(C)C)O)O)C)C)CO |
| Xlogp | 7.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O3 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients