[(2R,3S,4R,5R,8S,9S,10S,11S,13R,14S,15R,17R)-4-acetyloxy-17-[(E)-5-amino-5-oxopent-2-en-2-yl]-2,11,15-trihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3S)-3-hydroxypentanoate
PubChem CID: 162967278
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3S,4R,5R,8S,9S,10S,11S,13R,14S,15R,17R)-4-acetyloxy-17-[(E)-5-amino-5-oxopent-2-en-2-yl]-2,11,15-trihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3S)-3-hydroxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C31H47NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZSSPNHSNCDCBT-OEWWCOPMSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -2.458 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.725 |
| Compound Name | [(2R,3S,4R,5R,8S,9S,10S,11S,13R,14S,15R,17R)-4-acetyloxy-17-[(E)-5-amino-5-oxopent-2-en-2-yl]-2,11,15-trihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3S)-3-hydroxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 593.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 593.32 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 593.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.095826800000001 |
| Inchi | InChI=1S/C31H47NO10/c1-6-16(34)11-23(38)42-28-21(36)13-30(4)18(27(28)41-15(3)33)9-8-17-24-20(35)12-19(14(2)7-10-22(32)37)31(24,5)29(40)26(39)25(17)30/h7,16-21,24-28,34-36,39H,6,8-13H2,1-5H3,(H2,32,37)/b14-7+/t16-,17-,18-,19+,20+,21+,24+,25+,26-,27+,28-,30-,31+/m0/s1 |
| Smiles | CC[C@@H](CC(=O)O[C@H]1[C@@H](C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@H]3[C@@H](C[C@@H]4/C(=C/CC(=O)N)/C)O)C)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients