1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,4,13,15(19)-pentaen-3-yl) 4-O-methyl 2-benzyl-2-hydroxybutanedioate
PubChem CID: 5320085
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,4,13,15(19)-pentaen-3-yl) 4-O-methyl 2-benzyl-2-hydroxybutanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H31NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAHNMIKDNXYEDN-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.155 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.042 |
| Compound Name | 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,4,13,15(19)-pentaen-3-yl) 4-O-methyl 2-benzyl-2-hydroxybutanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 533.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.646669707692309 |
| Inchi | InChI=1S/C30H31NO8/c1-35-24-16-29-10-6-11-31(29)12-9-20-13-22-23(38-18-37-22)14-21(20)26(29)27(24)39-28(33)30(34,17-25(32)36-2)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,34H,6,9-12,15,17-18H2,1-2H3 |
| Smiles | COC1=CC23CCCN2CCC4=CC5=C(C=C4C3=C1OC(=O)C(CC6=CC=CC=C6)(CC(=O)OC)O)OCO5 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients