(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-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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: 211051
• Molecular Formular: C42H54N2O12
• Molecular Mass: 778.88436
• Monoisotopic Mass: 778.36767518
• 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)N1CCCCC1
• 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)N1CCCCC1
• InChI: InChI=1S/C42H54N2O12/c1-20-14-13-15-21(2)41(52)43-31-32(44-17-11-10-12-18-44)37(50)28-29(36(31)49)35(48)25(6)39-30(28)40(51)42(8,56-39)54-19-16-27(53-9)22(3)38(55-26(7)45)24(5)34(47)23(4)33(20)46/h13-16,19-20,22-24,27,33-34,38,46-48H,10-12,17-18H2,1-9H3,(H,43,52)/b14-13+,19-16+,21-15-/t20-,22+,23+,24-,27-,33-,34-,38+,42-/m0/s1
• InChIKey: AFAZEQKSVKDGFX-FXLBWVNPSA-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-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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-6,23,27,29-tetraoxo-26-(piperidin-1-yl)-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: 164266961
• PubChem CID: 16403629

CALCULATED PROPERTIES

• Acid pKa: 7.9791017
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 3.8970973
• LogD (pH = 7.4): 3.7979515
• Log P: 3.8985233
• Molar Refractivity: 211.5533 cm^3
• Polarizability: 79.94861 Å^3
• Polar Surface Area: 198.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds