(3R,6R,9R,10R,11S,12R,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,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-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

• ChemBase ID: 3074
• Molecular Formular: C60H91N5O13
• Molecular Mass: 1090.39024
• Monoisotopic Mass: 1089.661338
• SMILES: CC[C@@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)/[C@@H]1C/C=C\C=C/[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(=O)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@@H](O)[C@@H]2C
• Canonical SMILES: CC[C@@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@@H]([C@H](CC/C=C/C=C(/[C@@H]1C/C=C\C=C/[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(=O)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N3N[C@H](C(=O)O1)CCC3)Cc1cccc(c1)O)C(C)C)\C)C)O)[C@@H]([C@H]([C@@H]2C)O)C
• InChI: InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,60+/m0/s1
• InChIKey: ONJZYZYZIKTIEG-PMMGGZNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6R,9R,10R,11S,12R,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,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-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
• IUPAC Traditional name: (3R,6R,9R,10R,11S,12R,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,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]-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
• 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]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl-

Database IDs

• PubChem SID: 160966519; 46505741
• PubChem CID: 46936659

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448807
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): 5.7473574
• LogD (pH = 7.4): 5.743583
• Log P: 5.747415
• Molar Refractivity: 310.5841 cm^3
• Polarizability: 116.824875 Å^3
• Polar Surface Area: 273.39 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.52
• LOG S: -4.98
• Solubility (Water): 1.14e-02 g/l

DETAILS

DrugBank - DB03393

Drug information: experimental