(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(4-benzoylpiperazin-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate

• ChemBase ID: 197968
• Molecular Formular: C48H57N3O13
• Molecular Mass: 883.97848
• Monoisotopic Mass: 883.3891389
• 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]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C48H57N3O13/c1-24-14-13-15-25(2)46(59)49-36-37(50-19-21-51(22-20-50)47(60)31-16-11-10-12-17-31)42(57)33-34(41(36)56)40(55)29(6)44-35(33)45(58)48(8,64-44)62-23-18-32(61-9)26(3)43(63-30(7)52)28(5)39(54)27(4)38(24)53/h10-18,23-24,26-28,32,38-39,43,53-55H,19-22H2,1-9H3,(H,49,59)/b14-13+,23-18+,25-15-/t24-,26+,27+,28-,32-,38-,39-,43+,48-/m0/s1
• InChIKey: XRJZHIKWAQXHES-FEBSQBGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(4-benzoylpiperazin-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate
• IUPAC Traditional name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(4-benzoylpiperazin-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate

Database IDs

• PubChem SID: 164253878
• PubChem CID: 16399076

CALCULATED PROPERTIES

• Acid pKa: 7.9790697
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 3.9749193
• LogD (pH = 7.4): 3.875767
• Log P: 3.9763455
• Molar Refractivity: 240.4031 cm^3
• Polarizability: 90.54077 Å^3
• Polar Surface Area: 218.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds