[(2S,3S,4S,6S)-6-[[(3S,4S,5R,6R,7S,9R,11R,12S,14S)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-11,12-dihydroxy-3,5,7,9,13,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
PubChem CID: 162886953
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2S,3S,4S,6S)-6-[[(3S,4S,5R,6R,7S,9R,11R,12S,14S)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-11,12-dihydroxy-3,5,7,9,13,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C47H84N2O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMCXDRDWSJHHGE-NPLAKZGISA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -4.688 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.471 |
| Compound Name | [(2S,3S,4S,6S)-6-[[(3S,4S,5R,6R,7S,9R,11R,12S,14S)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-11,12-dihydroxy-3,5,7,9,13,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.582 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.582 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 933.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.748959400000002 |
| Inchi | InChI=1S/C47H84N2O16/c1-17-31-45(9,10)40(55)38(54)35(51)23(3)21-47(12,65-33-20-30(49(15)16)36(52)27(7)59-33)41(64-44-37(53)29(48(13)14)19-24(4)58-44)25(5)39(26(6)43(56)61-31)63-34-22-46(11,57)42(28(8)60-34)62-32(50)18-2/h23-31,33-34,36-42,44,52-55,57H,17-22H2,1-16H3/t23-,24+,25-,26+,27-,28+,29-,30+,31+,33-,34-,36+,37+,38+,39+,40-,41-,42+,44-,46+,47+/m1/s1 |
| Smiles | CC[C@H]1C([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)O[C@@H]2C[C@]([C@H]([C@@H](O2)C)OC(=O)CC)(C)O)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O[C@@H]4C[C@@H]([C@H]([C@H](O4)C)O)N(C)C)C)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients