(3S,4aS,6aR,6bS,7R,8S,8aS,9S,11R,12S,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,7,8,9-tetrol
PubChem CID: 162966571
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,4aS,6aR,6bS,7R,8S,8aS,9S,11R,12S,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,7,8,9-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OAZPHBHGMIFFPS-VYHNZCAISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.235 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.061 |
| Compound Name | (3S,4aS,6aR,6bS,7R,8S,8aS,9S,11R,12S,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,7,8,9-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.764895000000002 |
| Inchi | InChI=1S/C30H50O5/c1-16-14-22(33)30(15-31)23(17(16)2)18-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(18,7)24(34)25(30)35/h8,16-17,19-25,31-35H,9-15H2,1-7H3/t16-,17+,19-,20-,21+,22+,23-,24+,25-,27+,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@]2([C@H]([C@H]1C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O)C)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chimonanthus Praecox (Plant) Rel Props:Source_db:cmaup_ingredients