(1R,2R,4aR,4bS,6aS,10aR,10bR,12aS)-1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol
PubChem CID: 102486662
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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 | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4aR,4bS,6aS,10aR,10bR,12aS)-1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.9 |
| Molecular Formula | C30H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWXHPTNZHHMATE-MSNPTKHSSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.357 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.866 |
| Compound Name | (1R,2R,4aR,4bS,6aS,10aR,10bR,12aS)-1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.921512800000001 |
| Inchi | InChI=1S/C30H52O2/c1-21(2)30(32)12-11-22-27(6,23(30)10-9-19-31)16-18-29(8)24-20-25(3,4)13-14-26(24,5)15-17-28(22,29)7/h22-24,31-32H,1,9-20H2,2-8H3/t22-,23-,24-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | CC(=C)[C@]1(CC[C@@H]2[C@@]([C@H]1CCCO)(CC[C@]3([C@]2(CC[C@]4([C@H]3CC(CC4)(C)C)C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients