ethyl 4-[(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-13-(acetyloxy)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-28-yl]piperazine-1-carboxylate

• ChemBase ID: 195222
• Molecular Formular: C47H61N3O14
• Molecular Mass: 891.99894
• Monoisotopic Mass: 891.41535365
• SMILES: C12=C(C(=O)c3c(C1=O)c(c(c1c3C(=O)[C@](O1)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@@H]1[C@@H]([C@@H](OC(O1)(C)C)[C@H](/C=C/C=C(\C(=O)N2)/C)C)C)C)OC(=O)C)C)OC)C)C)O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1=C2NC(=O)/C(=C\C=C\[C@H](C)[C@@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]3(C(=O)c4c(C1=O)c(C2=O)c(O)c(c4O3)C)C)OC)C)OC(=O)C)C)/C
• InChI: InChI=1S/C47H61N3O14/c1-13-59-45(57)50-20-18-49(19-21-50)35-34-37(53)32-31(38(35)54)33-42(26(5)36(32)52)64-47(11,43(33)55)60-22-17-30(58-12)25(4)40(61-29(8)51)28(7)41-27(6)39(62-46(9,10)63-41)23(2)15-14-16-24(3)44(56)48-34/h14-17,22-23,25,27-28,30,39-41,52H,13,18-21H2,1-12H3,(H,48,56)/b15-14+,22-17+,24-16-/t23-,25+,27+,28+,30-,39-,40+,41-,47-/m0/s1
• InChIKey: DNENKAQJQROMKF-AHIGRCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-13-(acetyloxy)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.1^4,^7.1^1^5,^1^9.0^5,^3^0]tritriaconta-1(30),2,4,9,21,23,27-heptaen-28-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-13-(acetyloxy)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.1^4,^7.1^1^5,^1^9.0^5,^3^0]tritriaconta-1(30),2,4,9,21,23,27-heptaen-28-yl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164251132
• PubChem CID: 16398529

CALCULATED PROPERTIES

• Acid pKa: 7.9790697
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 4.799269
• LogD (pH = 7.4): 4.7001166
• Log P: 4.800695
• Molar Refractivity: 238.3118 cm^3
• Polarizability: 90.52883 Å^3
• Polar Surface Area: 205.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds