Basic information
- CAS
23668-11-3- Standard SMILES
CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@]2(O)CC(=O)Oc2c(C)cccc2O)c1- InChIKey
JOCBSFBITWFOBF-AEMQURTFSA-N- Molecular formula
- C28H38N4O8
- Average molar mass
- 558.6 g/mol
- Monoisotopic mass
- 558.26896418
Names & identifiers
- Preferred name
- (2-hydroxy-6-methyl-phenyl) 2-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methyl-cyclopentyl]acetate
- IUPAC
- (2-hydroxy-6-methylphenyl) 2-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]acetate
- English name
- Pactamycin
- Molecular formula
- C28H38N4O8
- Molecular weight
- 558.62
Names & synonyms
(2-hydroxy-6-methyl-phenyl) 2-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methyl-cyclopentyl]acetateCyclopentaneacetic acid, 5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methyl-, 2-hydroxy-6-methylphenyl ester, (1S,2R,3R,4S,5S)-U-15800NSC52947A 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 ester2-Hydroxy-6-methylbenzoic acid [(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl esterBenzoic acid, 2-hydroxy-6-methyl-, [(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl ester
Properties
Computed structural properties
- XLogP
- 0.8
- 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
Chemistry & industry
Suppliers14 total
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
Zhejiang Huida Biotech Co., LTD008613515763466 8615669048680 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海研纯生物医药科技有限公司4001-009266 17349750668 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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