ethyl (10S,12R,14R,18S,19S,22R,23E,25E,27E,29E,31E,33E,35E,37S)-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-{[(2R,3S,4S,5S,6R)-4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate

• ChemBase ID: 205512
• Molecular Formular: C63H92N2O18
• Molecular Mass: 1165.40718
• Monoisotopic Mass: 1164.63451411
• SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)O)NCC)O)O[C@@H]1CC([C@@H]([C@H](CC(=O)C[C@H](C[C@@H](C[C@H](CC(=O)CCCC(=O)CC(=O)OC(C(CC(C(CC(=O)c2ccc(N)cc2)O)C)C)[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/1)C)O)O)O)O)C(=O)OCC)O
• Canonical SMILES: CCN[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)C(OC(=O)CC(=O)CCCC(=O)C[C@@H](C[C@H](C[C@@H](CC(=O)C[C@@H]([C@H](C(C2)O)C(=O)OCC)O)O)O)O)C(CC(C(CC(=O)c2ccc(cc2)N)O)C)C)O[C@@H]([C@H]1O)C
• InChI: InChI=1S/C63H92N2O18/c1-7-65-58-59(77)42(6)81-63(60(58)78)82-51-25-20-18-16-14-12-10-9-11-13-15-17-19-22-39(3)61(41(5)30-40(4)52(72)38-53(73)43-26-28-44(64)29-27-43)83-56(76)36-46(67)24-21-23-45(66)31-47(68)32-48(69)33-49(70)34-50(71)35-54(74)57(55(75)37-51)62(79)80-8-2/h9-20,22,25-29,39-42,47-49,51-52,54-55,57-61,63,65,68-70,72,74-75,77-78H,7-8,21,23-24,30-38,64H2,1-6H3/b10-9+,13-11+,14-12+,17-15+,18-16+,22-19+,25-20+/t39-,40?,41?,42+,47+,48+,49+,51-,52?,54-,55?,57+,58-,59+,60-,61?,63-/m0/s1
• InChIKey: VPBAPNNTTUZKID-SOEOVOEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (10S,12R,14R,18S,19S,22R,23E,25E,27E,29E,31E,33E,35E,37S)-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-{[(2R,3S,4S,5S,6R)-4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate
• IUPAC Traditional name: ethyl (10S,12R,14R,18S,19S,22R,23E,25E,27E,29E,31E,33E,35E,37S)-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-{[(2R,3S,4S,5S,6R)-4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate

Database IDs

• PubChem SID: 164261422
• PubChem CID: 16401391

CALCULATED PROPERTIES

• Acid pKa: 10.152367
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): 0.6557077
• LogD (pH = 7.4): 1.9964852
• Log P: 3.4478457
• Molar Refractivity: 321.1634 cm^3
• Polarizability: 123.05394 Å^3
• Polar Surface Area: 339.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds