2-[[(2E,4E,6E,11R)-12-[(4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidene-oxan-2-yl]ethanoyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[5,6-d][1,3]dioxin-6-yl]-11-hydroxy-dodeca-2,4,6-trienoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
[CAS# 115204-07-4]

Identification

• Name: 2-[[(2E,4E,6E,11R)-12-[(4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidene-oxan-2-yl]ethanoyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[5,6-d][1,3]dioxin-6-yl]-11-hydroxy-dodeca-2,4,6-trienoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• Synonyms: 2-[[(2E,4E,6E,11R)-12-[(4As,6R,8S,8Ar)-4-[[(2S)-2-Hydroxy-2-[(2R,5R,6R)-2-Methoxy-5,6-Dimethyl-4-Methylene-Tetrahydropyran-2-Yl]Acetyl]Amino]-8-Methoxy-7,7-Dimethyl-4A,6,8,8A-Tetrahydro-4H-Pyrano[5,6-D][1,3]Dioxin-6-Yl]-11-Hydroxy-Dodeca-2,4,6-Trienoyl]Amino]-5-Guanidino-Pentanoic Acid; 2-[[(2E,4E,6E,11R)-12-[(4As,6R,8S,8Ar)-4-[[(2S)-2-Hydroxy-2-[(2R,5R,6R)-2-Methoxy-5,6-Dimethyl-4-Methylene-2-Tetrahydropyranyl]-1-Oxoethyl]Amino]-8-Methoxy-7,7-Dimethyl-4A,6,8,8A-Tetrahydro-4H-Pyrano[5,6-D][1,3]Dioxin-6-Yl]-11-Hydroxy-1-Oxododeca-2,4,6-Trienyl]Amino]-5-Guanidinopentanoic Acid; 2-[[(2E,4E,6E,11R)-12-[(4As,6R,8S,8Ar)-4-[[(2S)-2-Hydroxy-2-[(2R,5R,6R)-2-Methoxy-5,6-Dimethyl-4-Methylene-Tetrahydropyran-2-Yl]Acetyl]Amino]-8-Methoxy-7,7-Dimethyl-4A,6,8,8A-Tetrahydro-4H-Pyrano[5,6-D][1,3]Dioxin-6-Yl]-11-Hydroxy-Dodeca-2,4,6-Trienoyl]Amino]-5-Guanidino-Valeric Acid
• Molecular Formula: C₃₉H₆₃N₅O₁₂
• Molecular Weight: 793.95
• CAS Registry Number: 115204-07-4
• SMILES: [C@H]1(OC)C([C@H](O[C@H]2[C@@H]1OCOC2NC(=O)[C@@H](O)[C@@]3(O[C@@H]([C@@H](C(C3)=C)C)C)OC)C[C@H](O)CCC\C=C\C=C\C=C\C(=O)NC(CCCN=C(N)N)C(O)=O)(C)C
• InChI: 1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/b9-8+,12-10+,18-14+/t24-,25-,26-,27?,28-,30+,31+,32-,33-,35?,39-/m1/s1
• InChIKey: YWUNVHXKGMPHDM-VKRZBNPQSA-N

Properties

• Density: 1.306g/cm³ (Cal.)