(4R,4aS,5R,6aS,6aS,6bS,8aS,12aR,14aR,14bS)-5-hydroxy-6b-(hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
PubChem CID: 162972242
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aS,5R,6aS,6aS,6bS,8aS,12aR,14aR,14bS)-5-hydroxy-6b-(hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKSXSTJNUGTFKT-HOKPPUCVSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.018 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.201 |
| Compound Name | (4R,4aS,5R,6aS,6aS,6bS,8aS,12aR,14aR,14bS)-5-hydroxy-6b-(hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9808020000000015 |
| Inchi | InChI=1S/C30H48O4/c1-18-19(32)8-9-20-27(5)11-12-28(6)22-15-25(2,3)24(34)16-26(22,4)10-13-30(28,17-31)21(27)14-23(33)29(18,20)7/h18,20-23,31,33H,8-17H2,1-7H3/t18-,20-,21-,22+,23+,26-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C)CO)C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients