(Z,6R)-6-[(5S,10S,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID: 162910714
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(5S,10S,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAIUSALIJFJZFF-WWECKUTKSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.384 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.633 |
| Compound Name | (Z,6R)-6-[(5S,10S,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.290202800000001 |
| Inchi | InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)20-13-16-29(6)21-11-12-23-27(3,4)24(31)14-15-28(23,5)22(21)17-25(32)30(20,29)7/h10,18,20,23,25,32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,23-,25+,28-,29+,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients