(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)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: 203636
• 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)Nc1cc(cc(c1)C)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)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C45H54N2O12/c1-20-17-21(2)19-29(18-20)46-34-35-40(53)32-31(39(34)52)33-42(27(8)38(32)51)59-45(10,43(33)54)57-16-15-30(56-11)24(5)41(58-28(9)48)26(7)37(50)25(6)36(49)22(3)13-12-14-23(4)44(55)47-35/h12-19,22,24-26,30,36-37,41,46,49-51H,1-11H3,(H,47,55)/b13-12+,16-15+,23-14-/t22-,24+,25+,26-,30-,36-,37-,41+,45-/m0/s1
• InChIKey: WFDCRXTVWPJJAQ-OIUJQXAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)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: 164259546
• PubChem CID: 16400839

CALCULATED PROPERTIES

• Acid pKa: 7.9784346
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 5.3294263
• LogD (pH = 7.4): 5.230145
• Log P: 5.3308544
• Molar Refractivity: 225.7574 cm^3
• Polarizability: 84.55991 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