(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS,E)-3-((E)-1-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)prop-1-en-2-yl)-5,19-dihydroxy-14,16-dimethoxy-4,8,10,12,18-pentamethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1]oxa[4]azacyclotricosine-1,7,20,21(4H,23H)-tetraone
Basic information
- CAS
1025113-89-6- Standard SMILES
CO[C@H]1C[C@@H](C)CC(C)=C[C@@H](C)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@H](Cl)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C- InChIKey
NUZRMODSSXQLLP-MEURTNKXSA-N- Molecular formula
- C42H66ClNO11
- Average molar mass
- 796.4 g/mol
- Monoisotopic mass
- 795.4324396
Names & identifiers
- Preferred name
- (3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS,E)-3-((E)-1-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)prop-1-en-2-yl)-5,19-dihydroxy-14,16-dimethoxy-4,8,10,12,18-pentamethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1]oxa[4]azacyclotricosine-1,7,20,21(4H,23H)-tetraone
- IUPAC
- (1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
- English name
- 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[(1E)-2-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]-1-methylethenyl]-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,8,10,12,18-pentamethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-
- Molecular formula
- C42H66ClNO11
- Molecular weight
- 796.43
Names & synonyms
Desmethyl Pimecrolimus(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS,E)-3-((E)-1-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)prop-1-en-2-yl)-5,19-dihydroxy-14,16-dimethoxy-4,8,10,12,18-pentamethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1]oxa[4]azacyclotricosine-1,7,20,21(4H,23H)-tetraonePimecrolimus ImpurityPimeclimus Impurity 8Pimecrolimus Impurity 1815,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[(1E)-2-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]-1-methylethenyl]-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,8,10,12,18-pentamethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,...3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS,E)-3-((E)-1-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)prop-1-en-2-yl)-5,19-dihydroxy-14,16-dimethoxy-4,8,10,12,18-pentamethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1]oxa[4]azacyclotricosine-1,7,20,21(4H,23H)-tetraone
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,420
Physicochemical properties
- Boiling point
- 858.6 · 858.6±75.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 9.97 · 9.97±0.70(Predicted)
- InChIKey
- NUZRMODSSXQLLP-LVHRORHINA-N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H332-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H312-H332-H302
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Chemistry & industry
Suppliers19 total
济南百隆化学有限公司[email protected] · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
深圳卓越生物医药科技有限公司26050679 18318671572 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
南京唯创远医药科技有限公司173 1418 6806; 17314186806 · [email protected]
深圳市华信医药科技有限公司15671363360 · [email protected]
广州佳途科技股份有限公司020-81960175-877 18933936954 · [email protected]
Related reactions
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No reaction records under the current filter.
Compound notes
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