Sanglifehrin A

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Formula C60H91N5O13
IUPAC Name (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-[(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-8-hydroxy-1,7-dimethyl-nona-1,3-dienyl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
Molecular Mass 1090.390 g·mol−1
Heat of Formation -2568.6 ± 16.7 kJ·mol−1
Dipole Moment 6.76 ± 1.08 D
Volume 1416.84 Å 3
Surface Area 904.49 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy 0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-[(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-8-hydroxy-1,7-dimethyl-nona-1,3-dienyl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
  • (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-[(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-8-hydroxy-1,7-dimethylnona-1,3-dienyl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
  • (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-[(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-ethyl-4-hydroxy-8-keto-3,5,11-trimethyl-1-oxa-7-azaspiro[5.5]undecan-2-yl]-8-hydroxy-1,7-dimethyl-nona-1,3-dienyl]-10,12-dihydroxy-3-(3-hydroxybenzyl)-6-isopropyl-9-(3-ketobutyl)-11-methyl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-diquinone
  • (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-[(2e,4e,8s,9s)-10-[(2s,3r,4s,5s,6r,9s,11s)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyl-deca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
  • (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-[(2e,4e,8s,9s)-10-[(2s,3r,4s,5s,6r,9s,11s)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
  • (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-2-yl]-8-hydroxy-1,7-dimethylnona-1,3-dienyl}-10,12-dihydroxy-3-(3-hydroxybenzyl)-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
  • sfa
InChIKey ONJZYZYZIKTIEG-CFBQITSMSA-N
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