(5R,9R,10R,13S,14S,17S)-17-[(E,2R,3S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 101006068
Connections displayed (default: 10).
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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 | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,9R,10R,13S,14S,17S)-17-[(E,2R,3S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMVPTTDRAOZZBU-OWUYMTSMSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.228 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.66 |
| Compound Name | (5R,9R,10R,13S,14S,17S)-17-[(E,2R,3S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 | 1.0 |
| Esol | -6.162408200000001 |
| Inchi | InChI=1S/C30H48O3/c1-19(23(31)13-15-26(2,3)33)20-11-17-30(8)22-9-10-24-27(4,5)25(32)14-16-28(24,6)21(22)12-18-29(20,30)7/h9,13,15,19-21,23-24,31,33H,10-12,14,16-18H2,1-8H3/b15-13+/t19-,20+,21+,23+,24+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H](/C=C/C(C)(C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Macranthum (Plant) Rel Props:Source_db:cmaup_ingredients