4-[(7R,8S)-8-(hydroxymethyl)-4-methoxy-16,16,19-trimethyl-6,17-dioxa-11-azapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2,4,9,13(18),14,19-heptaen-7-yl]-2,6-dimethoxyphenol
PubChem CID: 638195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(7R,8S)-8-(hydroxymethyl)-4-methoxy-16,16,19-trimethyl-6,17-dioxa-11-azapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2,4,9,13(18),14,19-heptaen-7-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C30H31NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEHPAUJBOXMPQU-GDJIYFAZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.624 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.98 |
| Compound Name | 4-[(7R,8S)-8-(hydroxymethyl)-4-methoxy-16,16,19-trimethyl-6,17-dioxa-11-azapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2,4,9,13(18),14,19-heptaen-7-yl]-2,6-dimethoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 517.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 517.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 517.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.163383600000002 |
| Inchi | InChI=1S/C30H31NO7/c1-14-9-17-18-12-22(36-6)29-23(25(18)31-24(17)16-7-8-30(2,3)38-27(14)16)19(13-32)28(37-29)15-10-20(34-4)26(33)21(11-15)35-5/h7-12,19,28,31-33H,13H2,1-6H3/t19-,28+/m1/s1 |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C5[C@H]([C@@H](OC5=C(C=C24)OC)C6=CC(=C(C(=C6)OC)O)OC)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycosmis Stenocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Murraya Euchrestifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients