chempirical
Back to Search

Molecule

(-)-Pimecrolimus

CAS: 137071-32-0 · C43H68ClNO11

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
137071-32-0
Molecular Formula
C43H68ClNO11
Molecular Mass
810.47 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

  • (-)-Pimecrolimus Common 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]-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)- Synonym
  • 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*]]- Synonym
  • (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 Synonym
  • 33-epi-Chloro-33-desoxyascomycin Synonym
  • SDZ-ASM 981 Synonym
  • Pimecrolimus Synonym
  • Elidel Synonym
  • ASM 981 Synonym
  • 33-Epichloro-33-desoxyascomycin Synonym
  • Picrolimus Synonym
  • (-)-Pimecrolimus Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 810.47 g/mol CAS Common Chemistry
810.4660000000001 g/mol RDKit
810.466 g/mol RDKit
810.463 g/mol chempirical lib
Canonical SMILES O=C1C(=O)C2(O)OC(C(OC)CC(C)CC(=CC(C(=O)CC(O)C(C)C(OC(=O)C3N1CCCC3)C(=CC4CCC(Cl)C(OC)C4)C)CC)C)C(OC)CC2C CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=KASDHRXLYQOAKZ-XDSKOBMDSA-N CAS Common Chemistry
Melting Point 135-136 °C CAS Common Chemistry
Name (-)-Pimecrolimus CAS Common Chemistry
Heavy Atom Count 56 RDKit
Hydrogen Bond Acceptors 11 RDKit
Hydrogen Bond Donors 2 RDKit
Rotatable Bonds 6 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 158.12999999999997 Ų RDKit
158.13 Ų RDKit
157.9 Ų chempirical lib
LogP 5.7194000000000065 RDKit
5.7194 RDKit
Molar Refractivity 211.7035999999992 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.814 RDKit
0.81 chempirical lib
Exact Mass 809.448089676 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

Convert

Quick conversion

MW = 810.47 g/mol. Edit any field — others recompute live.

Recent Searches

Acetone
Ethanol
↑ ↓ Navigate
esc Close