(3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,5S,6S)-6-carboxy-5-methyl-4-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID: 163041251
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,5S,6S)-6-carboxy-5-methyl-4-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C34H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPOIXUULHFHCFG-BTIKIBOCSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.901 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.742 |
| Compound Name | (3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,5S,6S)-6-carboxy-5-methyl-4-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 572.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.955254600000002 |
| Inchi | InChI=1S/C34H52O7/c1-19(18-26(36)20(2)21(3)28(37)38)23-12-14-33(9)25-10-11-27-30(5,6)34(29(39)40,41-22(4)35)17-16-31(27,7)24(25)13-15-32(23,33)8/h19-21,23,27H,10-18H2,1-9H3,(H,37,38)(H,39,40)/t19-,20+,21+,23-,27+,31-,32-,33+,34+/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@@H](C)[C@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@](C4(C)C)(C(=O)O)OC(=O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients