Camptothecin acetate
PubChem CID: 9886692
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | camptothecin acetate, O-Acetylcamptothecin, UNII-1V364427UG, NSC 95382, 1V364427UG, O-ACETYLCAMPTOTHECINE, 20(S)-camptothecin acetate, 20-O-ACETYLCAMPTOTHECIN, CAMPTOTHECIN ACETATE [MI], CAMPTOTHECIN ACETATE, (+)-, NSC-95382, CAMPTOTHECINE, ACETATE (ESTER), 7688-64-4, (S)-4-(Acetyloxy)4-ethyl-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4-(ACETYLOXY)-4-ETHYL-, (4S)-, 1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-(acetyloxy)-4-ethyl-, (S)-, Camptothecin-20(S)-acetate, ((19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo(11.8.0.02,11.04,9.015,20)henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) acetate, [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate, Camptothecin-20-acetate, CHEMBL430750, SCHEMBL5697379, 4-Ethyl-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl acetate, G86995, AE-641/10257064, Q27252932 |
|---|---|
| Topological Polar Surface Area | 85.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H18N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASVIEXKOXDCZDF-QFIPXVFZSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.801 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.9 |
| Compound Name | Camptothecin acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5182248620689665 |
| Inchi | InChI=1S/C22H18N2O5/c1-3-22(29-12(2)25)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-28-21(22)27/h4-9H,3,10-11H2,1-2H3/t22-/m0/s1 |
| Smiles | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C |
| 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