(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(4-bromophenyl)amino]-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: 197547
• Molecular Formular: C43H49BrN2O12
• Molecular Mass: 865.75936
• Monoisotopic Mass: 864.24688702
• 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)Nc1ccc(Br)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)Nc1ccc(cc1)Br
• InChI: InChI=1S/C43H49BrN2O12/c1-19-11-10-12-20(2)42(54)46-33-32(45-27-15-13-26(44)14-16-27)37(51)29-30(38(33)52)36(50)24(6)40-31(29)41(53)43(8,58-40)56-18-17-28(55-9)21(3)39(57-25(7)47)23(5)35(49)22(4)34(19)48/h10-19,21-23,28,34-35,39,45,48-50H,1-9H3,(H,46,54)/b11-10+,18-17+,20-12-/t19-,21+,22+,23-,28-,34-,35-,39+,43-/m0/s1
• InChIKey: YQNZQGYHBNTVJA-BQRBMFCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(4-bromophenyl)amino]-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-bromophenyl)amino]-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: 164253457
• PubChem CID: 16398991

CALCULATED PROPERTIES

• Acid pKa: 7.9784274
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 5.0713363
• LogD (pH = 7.4): 4.972053
• Log P: 5.0727644
• Molar Refractivity: 223.2978 cm^3
• Polarizability: 83.858376 Å^3
• Polar Surface Area: 207.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds