1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
PubChem CID: 9871679
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C28H37NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAOHZEUEVKYHPF-WPXGXWFTSA-N |
| Fcsp3 | 0.6428571428571429 |
| Rotatable Bond Count | 10.0 |
| Compound Name | 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 531.247 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 531.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 531.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4180745052631614 |
| Inchi | InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22?,23?,24-,27?,28-/m1/s1 |
| Smiles | CC(C)CC[C@@]([C@@H](C(=O)OC)O)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cephalotaxus Harringtonia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pleurospermum Rivulorum (Plant) Rel Props:Source_db:cmaup_ingredients