(4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(2S,5S,6S,10S,16R,17R)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 102074149
Connections displayed (default: 10).
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| Topological Polar Surface Area | 193.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(2S,5S,6S,10S,16R,17R)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C38H49NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGFSQHCTVLDZEX-RBNODYIZSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -2.708 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.054 |
| Compound Name | (4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(2S,5S,6S,10S,16R,17R)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 711.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 711.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 711.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9485910000000022 |
| Inchi | InChI=1S/C38H49NO12/c1-16-11-39-12-19-6-3-17-4-8-21-23(10-38(28(17)21)32(44)22(16)9-26(39)37(19,38)2)34(47)48-15-25-29(41)30(42)31(43)36(50-25)51-35-27-18(13-40)5-7-20(27)24(14-49-35)33(45)46/h5,14,16,19-23,25-27,29-31,35-36,40-43H,3-4,6-13,15H2,1-2H3,(H,45,46)/t16-,19-,20-,21-,22+,23-,25-,26?,27-,29-,30+,31-,35?,36+,37-,38?/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](CC56[C@]3(C2C[C@@H]1C6=O)C)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC8[C@H]9[C@H](CC=C9CO)C(=CO8)C(=O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients