(6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one
PubChem CID: 5320323
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGSJWAHGGJDXIU-ZRTHGCHOSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.101 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.256 |
| Compound Name | (6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.599808200000002 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)21-16-20(32)24-19(28(21,5)10-9-23(25)33)8-11-29(6)22-17-26(3,18-31)12-13-27(22,4)14-15-30(24,29)7/h21-23,31,33H,8-18H2,1-7H3/t21?,22-,23?,26-,27-,28-,29?,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3(CCC4=C([C@]3(CC2)C)C(=O)CC5[C@@]4(CCC(C5(C)C)O)C)C)(C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients