Upjohn culture 135bt
Basic information
- CAS
23668-11-3- Standard SMILES
CC(=O)c1cccc(NC2C(N)C(NC(=O)N(C)C)(C(C)O)C(C)(O)C2(O)COC(=O)c2c(C)cccc2O)c1- InChIKey
WVIUOSJLUCTGFK-UHFFFAOYSA-N- Molecular formula
- C28H38N4O8
- Average molar mass
- 558.6 g/mol
- Monoisotopic mass
- 558.26896418
Overview
See also: Pactamycin (annotation moved to).
Names & identifiers
- Preferred name
- Upjohn culture 135bt
- IUPAC
- [5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
- English name
- Pactamycin
- Molecular formula
- C28H38N4O8
- Molecular weight
- 558.62
Names & synonyms
Upjohn culture 135btNSC52947SK 27773U 15800U-15800[5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoateCHEMBL19944141405-46-5Benzoic acid, 2-hydroxy-6-methyl-, (3-((3-acetylphenyl)amino)-4-amino-5-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-5-(1-hydroxyethyl)-2-methylcyclopentyl)methyl esterYAA66811WLN: L5TJ AYQ1 AMVN1&1 BQ B1OVR CQ F1& CQ C1 DMR CV1& EZ2, monoester with 3-[4-(m-acetylanilino)-5-amino-2,3-dihydroxy-1-(1-hydroxyethyl)-2-(hydroxymethyl)-3-methylcyclopentyl]-1,1-dimethylurea
Show more names
A 80856F30PactamycinPNU-00158002-Hydroxy-6-methylbenzoic acid [[(1S)-5α-(3-acetylphenylamino)-4β-amino-3β-(3,3-dimethylureido)-1β,2α-dihydroxy-3-[(S)-1-hydroxyethyl]-2-methylcyclopentan-1α-yl]methyl] ester2-Hydroxy-6-methylbenzoic acid [(1S)-5α-[(3-acetylphenyl)amino]-4β-amino-3β-[[(dimethylamino)carbonyl]amino]-1β,2α-dihydroxy-3-[(S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl ester
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 951
Physicochemical properties
- alpha
- 25 · D25 +79° (ethanol) changing to +23° on standing; changes in acetone on standing from +25° to +76°
- Boiling point
- 626.7 °C · 626.7°C (rough estimate)
- Density
- 1.2608 · 1.2608 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- 12 mg/mL · DMSO: ≥12mg/mL
- pka
- 8.1 · 8.10±0.35(Predicted)
- color
- white to tan
- InChIKey
- WVIUOSJLUCTGFK-JUJPXXQGSA-N
- SMILES
- C(OC[C@@]1(O)[C@@H](NC2=CC=CC(C(C)=O)=C2)[C@H](N)[C@@](NC(N(C)C)=O)([C@@H](O)C)[C@]1(O)C)(=O)C1=C(C)C=CC=C1O
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 18 P04J5471 · 18P04J5471
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN 2811 6.1 / PGII
- Toxicity
- LD50 in mice (mg/kg): 10.7 orally; 15.6 i.v.; in rats (mg/kg): 1.4 i.v. (Bhuyan)
- risk_code
- 28-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 26-28-36/37-45
- Hazard statements
- H300-H315-H319-H335
- Precautionary statements
- P261-P264-P301+P310-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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