(10R,13R,14R,17S)-17-[(2S)-6-chloro-5-hydroxy-6-methylheptan-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: 5315836
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10R,13R,14R,17S)-17-[(2S)-6-chloro-5-hydroxy-6-methylheptan-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 | 7.7 |
| Molecular Formula | C30H49ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNWRRCQYVMGMGC-MOBJATSYSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.056 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.202 |
| Compound Name | (10R,13R,14R,17S)-17-[(2S)-6-chloro-5-hydroxy-6-methylheptan-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 | 476.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.342 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 477.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.313172600000003 |
| Inchi | InChI=1S/C30H49ClO2/c1-19(9-12-25(33)27(4,5)31)20-13-17-30(8)22-10-11-23-26(2,3)24(32)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,19-21,23,25,33H,9,11-18H2,1-8H3/t19-,20-,21?,23?,25?,28+,29+,30-/m0/s1 |
| Smiles | C[C@@H](CCC(C(C)(C)Cl)O)[C@@H]1CC[C@@]2([C@@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Source_db:cmaup_ingredients