(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-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: 195023
• Molecular Formular: C41H52N2O13
• Molecular Mass: 780.85718
• Monoisotopic Mass: 780.34693973
• 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)N1CCOCC1
• 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)N1CCOCC1
• InChI: InChI=1S/C41H52N2O13/c1-19-11-10-12-20(2)40(51)42-30-31(43-14-17-53-18-15-43)36(49)27-28(35(30)48)34(47)24(6)38-29(27)39(50)41(8,56-38)54-16-13-26(52-9)21(3)37(55-25(7)44)23(5)33(46)22(4)32(19)45/h10-13,16,19,21-23,26,32-33,37,45-47H,14-15,17-18H2,1-9H3,(H,42,51)/b11-10+,16-13+,20-12-/t19-,21+,22+,23-,26-,32-,33-,37+,41-/m0/s1
• InChIKey: FDZJOADLPLBOQT-IZIHLWGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-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)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-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: 164250933
• PubChem CID: 16398476

CALCULATED PROPERTIES

• Acid pKa: 7.979045
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 2.8282309
• LogD (pH = 7.4): 2.729073
• Log P: 2.8296566
• Molar Refractivity: 208.4858 cm^3
• Polarizability: 78.8442 Å^3
• Polar Surface Area: 207.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds