N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide

• ChemBase ID: 127213
• Molecular Formular: C52H81N7O15
• Molecular Mass: 1044.23744
• Monoisotopic Mass: 1043.57906493
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H]1C[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@@H](C)O)C)O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@H](O)C)C
• InChI: InChI=1S/C52H81N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(65)53-36-27-39(64)49(71)57-48(70)37-25-30(2)28-58(37)51(73)42(32(4)61)55-50(72)43(45(67)44(66)33-21-23-34(62)24-22-33)56-47(69)38-26-35(63)29-59(38)52(74)41(31(3)60)54-46(36)68/h9-10,12-13,21-24,30-32,35-39,41-45,49,60-64,66-67,71H,5-8,11,14-20,25-29H2,1-4H3,(H,53,65)(H,54,68)(H,55,72)(H,56,69)(H,57,70)/t30-,31-,32-,35-,36-,37+,38+,39-,41+,42+,43+,44+,45+,49-/m1/s1
• InChIKey: VEYRWWIYQJAHTA-ODTSNSIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^9,^1^3]heptacosan-18-yl]octadeca-9,12-dienamide
• IUPAC Traditional name: N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^9,^1^3]heptacosan-18-yl]octadeca-9,12-dienamide
• Synonyms: Echinocandin B

Database IDs

• CAS Number: 54651-05-7
• PubChem SID: 162221535
• PubChem CID: 6436199; 71308189
• Chemspider ID: 28296438
• MeSH Name: echinocandin+B
• Wikipedia Title: Echinocandin_B

CALCULATED PROPERTIES

• Acid pKa: 9.45882
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -0.5381167
• LogD (pH = 7.4): -0.5418138
• Log P: -0.53806937
• Molar Refractivity: 271.0249 cm^3
• Polarizability: 106.003654 Å^3
• Polar Surface Area: 347.96 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false