N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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]-4-(octyloxy)benzamide

• ChemBase ID: 130476
• Molecular Formular: C49H71N7O17
• Molecular Mass: 1030.12474
• Monoisotopic Mass: 1029.49064385
• SMILES: O=C1N2[C@H](C(=O)N[C@H](O)[C@H](O)C[C@H](NC(=O)c3ccc(OCCCCCCCC)cc3)C(=O)N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H]1[C@H](O)C)[C@H](O)[C@@H](O)c1ccc(O)cc1)C[C@@H](O)C3)[C@H](O)C)[C@@H](O)[C@@H](C)C2
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[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/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1
• InChIKey: ZKZKCEAHVFVZDJ-MTUMARHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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]-4-(octyloxy)benzamide
• IUPAC Traditional name: cilofungin
• Synonyms: Cilofungin

Database IDs

• CAS Number: 79404-91-4
• PubChem SID: 162224755
• PubChem CID: 6918120
• Chemspider ID: 5293334
• MeSH Name: Cilofungin
• Unique Ingredient Identifier: 8ZJC54A39X
• Wikipedia Title: Cilofungin

CALCULATED PROPERTIES

• Acid pKa: 9.454871
• H Acceptors: 17
• H Donor: 14
• LogD (pH = 5.5): -3.4180095
• LogD (pH = 7.4): -3.421737
• Log P: -3.4179618
• Molar Refractivity: 255.8238 cm^3
• Polarizability: 100.74111 Å^3
• Polar Surface Area: 377.42 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false