3-[[(1R,3R,5S,7S,9R,10E,12E,14S,15R,18E,20E,22S,23R,25R,26R,27S,30S,31R,33R,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
PubChem CID: 162852724
Connections displayed (default: 10).
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| Topological Polar Surface Area | 352.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[[(1R,3R,5S,7S,9R,10E,12E,14S,15R,18E,20E,22S,23R,25R,26R,27S,30S,31R,33R,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C55H93N3O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQRJZDXKNNHWLN-PORWWVMASA-N |
| Fcsp3 | 0.7454545454545455 |
| Rotatable Bond Count | 14.0 |
| Compound Name | 3-[[(1R,3R,5S,7S,9R,10E,12E,14S,15R,18E,20E,22S,23R,25R,26R,27S,30S,31R,33R,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1067.65 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1067.65 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1068.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -8.107188600000002 |
| Inchi | InChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3,(H,67,68)(H3,56,57,58)/b9-8+,17-13+,20-16+,21-14+,34-19+/t33-,35-,36-,37-,38+,39-,40-,41+,42-,43-,44+,45+,46+,47+,48+,52+,53+,55+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@H]([C@@H](C[C@H]([C@H](/C=C/C=C/C(=O)O[C@@H]([C@H](/C=C/C=C(/[C@@H](C[C@H](C[C@@H](C[C@H](C[C@H]2C[C@H]([C@H]([C@](O2)(C[C@H]1O)O)O)O)OC(=O)CC(=O)O)O)O)O)\C)C)[C@@H](C)CCC/C=C/CCCNC(=NC)N)C)O)O)C)O |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients