CID 162885276
PubChem CID: 162885276
Connections displayed (default: 10).
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| Topological Polar Surface Area | 297.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (5S,9S,12S,13S,14R,17S,20S,23R,24S,25S)-12-[(2S)-butan-2-yl]-13-hydroxy-20-[(1R)-1-hydroxyethyl]-23-[(2S,3S,4R)-3-hydroxy-4-methylheptan-2-yl]-25-methoxy-5,9,14,24-tetramethyl-17-propan-2-yl-16,22-dioxa-3,7,28-trithia-11,19,30,31,32-pentazatetracyclo[25.2.1.12,5.16,9]dotriaconta-1(29),2(32),6(31),27(30)-tetraene-10,15,18,21-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C44H71N5O10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJORQYDPWJZVAU-DLXNCPLWSA-N |
| Fcsp3 | 0.7954545454545454 |
| Logs | -4.543 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.99 |
| Compound Name | CID 162885276 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 925.436 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 925.436 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 926.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.92180101935484 |
| Inchi | InChI=1S/C44H71N5O10S3/c1-14-16-23(6)33(51)25(8)36-24(7)29(57-13)17-30-45-28(18-60-30)38-48-44(12,20-61-38)42-49-43(11,19-62-42)41(56)47-31(22(5)15-2)34(52)26(9)39(54)58-35(21(3)4)37(53)46-32(27(10)50)40(55)59-36/h18,21-27,29,31-36,50-52H,14-17,19-20H2,1-13H3,(H,46,53)(H,47,56)/t22-,23+,24-,25-,26+,27+,29-,31-,32-,33-,34-,35-,36-,43+,44-/m0/s1 |
| Smiles | CCC[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H]([C@H](CC2=NC(=CS2)C3=N[C@@](CS3)(C4=N[C@](CS4)(C(=O)N[C@H]([C@H]([C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O1)[C@@H](C)O)C(C)C)C)O)[C@@H](C)CC)C)C)OC)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients