benzylpenicillin Report issue

Small molecule Approved FDA
ChEMBL Drug Central Drugs@FDA PubChem

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Chemistry

Mol. Mass

1265.751

ALogP

0.86

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O.CC4(C)S[C@@H]5[C@H](NC(=O)CC6=CC=CC=C6)C(=O)N5[C@H]4C(O)=O.CC(C)C7=CC=C8C(CC[C@H]9[C@](C)(CNCCNC[C@]%10(C)CCC[C@@]%11(C)[C@H]%10CCC%12=C%11C=CC(=C%12)C(C)C)CCC[C@]89C)=C7
  • InChIKey: BIPGVSDEAYGJOG-YQUITFMISA-N
    1S/C42H64N2.2C16H18N2O4S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;2*11-,12+,14-/m011/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL1126   ChEMBL
penicillin g sodium

667Y1107D3   NCATS
penicillin g hydrabamine *

1C87B1N51X   NCATS
penicillin g aluminum

Benzylpenicillin   Wikipedia

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