chempirical

Benzylpenicillin procaine monohydrate

C29H40N4O7SCAS 6130-64-9588.72 g/mol

Open in Covalent MOL file
SNHOONOOHNOONH2H2O
AmideCarboxylic acidEsterLactamPrimary amineSulfideTertiary amine

Properties

Molecular formula
C29H40N4O7S
Molar mass
588.72 g/mol
Exact mass
588.2618 Da
logP
2.64Crippen estimate
Polar surface area
177.3 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
10
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS number
6130-64-9
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O
InChIKey
KZDCMKVLEYCGQX-UDPGNSCCSA-N
InChI
InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1)
  • Procaine penicillin G hydrate
  • Procaine penicillin G monohydrate
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, compd. with 2-(diethylamino)ethyl p-aminobenzoate (1:1), monohydrate
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2α,5α,6β)]-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1), monohydrate
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1), monohydrate
  • Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester, mono[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate], monohydrate
  • Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono[[2S-(2α,5α,6β)]-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate], monohydrate
  • Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate], monohydrate

Work with Benzylpenicillin procaine monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Penicillin G procaine54-35-396 % similar Penicillin G61-33-664 % similar Benzathine penicillin1538-09-658 % similar Ampicillin trihydrate7177-48-249 % similar Ampicillin69-53-446 % similar Carbenicillin4697-36-345 % similar Procaine59-46-145 % similar Amoxicillin trihydrate61336-70-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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