(1R,2S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-2,7-bis(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-(4-methylpent-3-enyl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-1,8-diol
PubChem CID: 101677511
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-2,7-bis(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-(4-methylpent-3-enyl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-1,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJTHRROCYWSECP-IOKKDDRBSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.172 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.359 |
| Compound Name | (1R,2S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-2,7-bis(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-(4-methylpent-3-enyl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-1,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.020700400000002 |
| Inchi | InChI=1S/C30H52O4/c1-20(2)8-7-13-30(19-32)17-16-28(5)21(25(30)34)9-10-23-26(3)14-12-24(33)27(4,18-31)22(26)11-15-29(23,28)6/h8,21-25,31-34H,7,9-19H2,1-6H3/t21-,22-,23-,24+,25-,26+,27+,28-,29-,30+/m1/s1 |
| Smiles | CC(=CCC[C@]1(CC[C@@]2([C@@H]([C@H]1O)CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C)C)CO)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients