(3S,5R,8R,9R,10R,13R,14R,17R)-17-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 163056367
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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 | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5R,8R,9R,10R,13R,14R,17R)-17-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.3 |
| Molecular Formula | C30H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXUGHIFGMWNGAW-FNUQFGNCSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.186 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.919 |
| Compound Name | (3S,5R,8R,9R,10R,13R,14R,17R)-17-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.568712800000002 |
| Inchi | InChI=1S/C30H52O2/c1-20(10-9-16-26(2,3)32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h9,16,20-25,31-32H,10-15,17-19H2,1-8H3/b16-9+/t20-,21+,22+,23-,24+,25-,28-,29+,30+/m0/s1 |
| Smiles | C[C@@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients