(1S,13S,16S,18S)-12-[2-(1H-indol-3-yl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one
PubChem CID: 155555209
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| Compound Synonyms | CHEMBL4550671, BDBM50535793 |
|---|---|
| Topological Polar Surface Area | 67.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16S,18S)-12-[2-(1H-indol-3-yl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C28H29N3O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SLUKRABKWOZJIB-IXPOFHIQSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -3.209 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.856 |
| Compound Name | (1S,13S,16S,18S)-12-[2-(1H-indol-3-yl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 471.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 471.216 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 471.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.040696257142858 |
| Inchi | InChI=1S/C28H29N3O4/c1-30-25-12-19(33-2)7-9-28(25)21-13-24-23(34-16-35-24)11-18(21)15-31(26(28)27(30)32)10-8-17-14-29-22-6-4-3-5-20(17)22/h3-7,9,11,13-14,19,25-26,29H,8,10,12,15-16H2,1-2H3/t19-,25+,26-,28+/m1/s1 |
| Smiles | CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CNC7=CC=CC=C76)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients