(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 4-methylbenzoate

• ChemBase ID: 213668
• Molecular Formular: C47H56N2O12
• Molecular Mass: 840.95374
• Monoisotopic Mass: 840.38332524
• 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)O)C)OC)C)C)OC(=O)c1ccc(cc1)C)N1CCCC1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)OC(=O)c2ccc(cc2)C)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)O)C)O)C)O)C)/C)N1CCCC1
• InChI: InChI=1S/C47H56N2O12/c1-23-15-17-30(18-16-23)46(57)60-42-29(7)43-34-32-33(42)40(53)35(36(41(32)54)49-20-10-11-21-49)48-45(56)25(3)14-12-13-24(2)37(50)27(5)39(52)28(6)38(51)26(4)31(58-9)19-22-59-47(8,61-43)44(34)55/h12-19,22,24,26-28,31,37-39,50-52H,10-11,20-21H2,1-9H3,(H,48,56)/b13-12+,22-19+,25-14-/t24-,26+,27+,28+,31-,37-,38+,39-,47-/m0/s1
• InChIKey: HIGQXZHPJLAGRO-WINLKZGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-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-2-yl 4-methylbenzoate
• IUPAC Traditional name: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-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-2-yl 4-methylbenzoate

Database IDs

• PubChem SID: 164269578
• PubChem CID: 16405171

CALCULATED PROPERTIES

• Acid pKa: 12.547244
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 4.841251
• LogD (pH = 7.4): 4.8412485
• Log P: 4.8412514
• Molar Refractivity: 232.664 cm^3
• Polarizability: 87.55057 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