(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-[4-(2-methylquinolin-4-yl)piperazin-1-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: 196401
• Molecular Formular: C51H60N4O12
• Molecular Mass: 921.0417
• Monoisotopic Mass: 920.42077338
• 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)N1CCN(c2c3c(nc(c2)C)cccc3)CC1
• 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)N1CCN(CC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C51H60N4O12/c1-25-14-13-15-26(2)50(63)53-40-41(55-21-19-54(20-22-55)35-24-27(3)52-34-17-12-11-16-33(34)35)46(61)37-38(45(40)60)44(59)31(7)48-39(37)49(62)51(9,67-48)65-23-18-36(64-10)28(4)47(66-32(8)56)30(6)43(58)29(5)42(25)57/h11-18,23-25,28-30,36,42-43,47,57-59H,19-22H2,1-10H3,(H,53,63)/b14-13+,23-18+,26-15-/t25-,28+,29+,30-,36-,42-,43-,47+,51-/m0/s1
• InChIKey: HTABAKXDSDOMBN-GPAWMRHSSA-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-[4-(2-methylquinolin-4-yl)piperazin-1-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-[4-(2-methylquinolin-4-yl)piperazin-1-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: 164252311
• PubChem CID: 16398774

CALCULATED PROPERTIES

• Acid pKa: 7.89946
• H Acceptors: 14
• H Donor: 4
• LogD (pH = 5.5): 3.2843325
• LogD (pH = 7.4): 3.7887547
• Log P: 4.0401254
• Molar Refractivity: 254.4727 cm^3
• Polarizability: 97.143906 Å^3
• Polar Surface Area: 214.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds