(-)-Pimecrolimus

C₄₃H₆₈ClNO₁₁CAS 137071-32-0810.46 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Amide Ester Ether Ketone Lactam Lactone

Properties

Molecular formula: C₄₃H₆₈ClNO₁₁
Molar mass: 810.46 g/mol
Exact mass: 809.4481 Da
Melting point: 135–136 °C
logP: 5.72Crippen estimate
Polar surface area: 158.1 Å²
H-bond donors / acceptors: 2 / 11
Rotatable bonds: 6
Stereocentres: R, S, S, R, R, S, S, R, S, R, R, S, R, Sin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin25% of notifiers
H332 Harmful if inhaled25% of notifiers
H351 Suspected of causing cancer25% of notifiers
H361 Suspected of damaging fertility or the unborn child25% of notifiers
H361f Suspected of damaging fertility25% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

137071-32-0

SMILES

CC[C@@H]1/C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC

InChIKey

KASDHRXLYQOAKZ-XDSKOBMDSA-N

InChI

InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1

Weigh it out

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

Names and synonyms

10 names

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]-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-
15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[2-(4-chloro-3-methoxycyclohexyl)-1-methylethenyl]-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, [3S-[3R*[E(1S*,3S*,4R*)],4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*]]-
(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-3-[(1E)-2-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]-1-methylethenyl]-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone
33-Epi-Chloro-33-desoxyascomycin
SDZ-ASM 981
Pimecrolimus
Elidel
ASM 981
33-Epichloro-33-desoxyascomycin
Picrolimus

Work with (-)-Pimecrolimus

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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