(3R,3aR,5aR,5bR,7aR,9S,11aS,13R,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-9,13-diol
PubChem CID: 21601590
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,3aR,5aR,5bR,7aR,9S,11aS,13R,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-9,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWTQSIHLEYRYLZ-BLPFDQGTSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.203 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.391 |
| Compound Name | (3R,3aR,5aR,5bR,7aR,9S,11aS,13R,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-9,13-diol |
| 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 | -7.4959136000000015 |
| Inchi | InChI=1S/C30H50O2/c1-18(2)19-9-12-23-28(19,6)15-16-29(7)20-10-11-22-26(3,4)24(31)13-14-27(22,5)21(20)17-25(32)30(23,29)8/h17-20,22-25,31-32H,9-16H2,1-8H3/t19-,20+,22+,23-,24+,25-,27-,28-,29-,30-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2([C@@H](C=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Osyris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients