(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[benzyl(methyl)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: 197379
• Molecular Formular: C45H54N2O12
• Molecular Mass: 814.91646
• Monoisotopic Mass: 814.36767518
• 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)N(Cc1ccccc1)C
• 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)N(Cc1ccccc1)C
• InChI: InChI=1S/C45H54N2O12/c1-22-15-14-16-23(2)44(55)46-34-35(47(9)21-29-17-12-11-13-18-29)40(53)31-32(39(34)52)38(51)27(6)42-33(31)43(54)45(8,59-42)57-20-19-30(56-10)24(3)41(58-28(7)48)26(5)37(50)25(4)36(22)49/h11-20,22,24-26,30,36-37,41,49-51H,21H2,1-10H3,(H,46,55)/b15-14+,20-19+,23-16-/t22-,24+,25+,26-,30-,36-,37-,41+,45-/m0/s1
• InChIKey: ADWARAKZGQFXEL-OIVMLZNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[benzyl(methyl)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-[benzyl(methyl)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: 164253289
• PubChem CID: 16398952

CALCULATED PROPERTIES

• Log P: 4.77263
• Molar Refractivity: 224.0239 cm^3
• Polarizability: 84.70665 Å^3
• Polar Surface Area: 198.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 7.979083
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 4.771203
• LogD (pH = 7.4): 4.672055

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds