(3S,8R,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
PubChem CID: 24861913
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (3S,8R,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C33H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSKCHMMXHKDIIN-UKKYYBBRSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.135 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.475 |
| Compound Name | (3S,8R,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 594.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.524273200000003 |
| Inchi | InChI=1S/C33H54O9/c1-16(2)6-9-23(36)17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25-,27+,28-,29+,30-,31-,32+,33-/m1/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@H](CCC(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients