3-[[(12E,18Z)-15-[10-(diaminomethylideneamino)decan-2-yl]-5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl]oxy]-3-oxopropanoic acid
PubChem CID: 5320654
Connections displayed (default: 10).
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| Topological Polar Surface Area | 386.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[[(12E,18Z)-15-[10-(diaminomethylideneamino)decan-2-yl]-5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl]oxy]-3-oxopropanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C55H99N3O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIMUGTXGMOOAJL-TZFFEUMOSA-N |
| Fcsp3 | 0.8545454545454545 |
| Rotatable Bond Count | 14.0 |
| Compound Name | 3-[[(12E,18Z)-15-[10-(diaminomethylideneamino)decan-2-yl]-5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1089.69 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1089.69 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1090.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.388780000000002 |
| Inchi | InChI=1S/C55H99N3O18/c1-31-16-14-17-35(5)53(72)75-51(33(3)15-12-10-8-9-11-13-22-58-54(56)57)34(4)19-21-43(62)36(6)45(64)25-39(60)23-38(59)24-40(74-50(70)29-49(68)69)26-41-27-47(66)52(71)55(73,76-41)30-48(67)32(2)18-20-42(61)37(7)46(65)28-44(31)63/h17,19,21,31-34,36-48,51-52,59-67,71,73H,8-16,18,20,22-30H2,1-7H3,(H,68,69)(H4,56,57,58)/b21-19+,35-17- |
| Smiles | CC1CC/C=C(\C(=O)OC(C(/C=C/C(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC1O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)CCCCCCCCN=C(N)N)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients