(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-(4-phenylpiperidin-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: 202795
• Molecular Formular: C48H58N2O12
• Molecular Mass: 854.98032
• Monoisotopic Mass: 854.39897531
• 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)N1CCC(CC1)c1ccccc1
• 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)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C48H58N2O12/c1-24-14-13-15-25(2)47(58)49-37-38(50-21-18-32(19-22-50)31-16-11-10-12-17-31)43(56)34-35(42(37)55)41(54)29(6)45-36(34)46(57)48(8,62-45)60-23-20-33(59-9)26(3)44(61-30(7)51)28(5)40(53)27(4)39(24)52/h10-17,20,23-24,26-28,32-33,39-40,44,52-54H,18-19,21-22H2,1-9H3,(H,49,58)/b14-13+,23-20+,25-15-/t24-,26+,27+,28-,33-,39-,40-,44+,48-/m0/s1
• InChIKey: JLMWABVZCLAJAA-XWYHJVRPSA-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-(4-phenylpiperidin-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-(4-phenylpiperidin-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: 164258705
• PubChem CID: 16400360

CALCULATED PROPERTIES

• Acid pKa: 7.979101
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 5.3179197
• LogD (pH = 7.4): 5.2187743
• Log P: 5.3193464
• Molar Refractivity: 236.1969 cm^3
• Polarizability: 89.42036 Å^3
• Polar Surface Area: 198.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds