18-Hydroxycamptothecin
PubChem CID: 159549
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| Compound Synonyms | 18-Hydroxycamptothecin, 116139-46-9, 1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-hydroxy-4-(2-hydroxyethyl)-, (S)-, DTXSID80921926, (19S)-19-Hydroxy-19-(2-hydroxyethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione, 4-Hydroxy-4-(2-hydroxyethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (19S)-19-hydroxy-19-(2-hydroxyethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H16N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCBXXGSAGQNXHX-FQEVSTJZSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.925 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.01 |
| Compound Name | 18-Hydroxycamptothecin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.106 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.671831918518519 |
| Inchi | InChI=1S/C20H16N2O5/c23-6-5-20(26)14-8-16-17-12(7-11-3-1-2-4-15(11)21-17)9-22(16)18(24)13(14)10-27-19(20)25/h1-4,7-8,23,26H,5-6,9-10H2/t20-/m0/s1 |
| Smiles | C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)[C@@]5(CCO)O)C(=O)N41 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients