(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-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-2-yl 4-methylbenzoate

• ChemBase ID: 202798
• Molecular Formular: C50H60N2O13
• Molecular Mass: 897.017
• Monoisotopic Mass: 896.40953999
• 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)OC(=O)c1ccc(cc1)C)N1CCCCC1
• 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)OC(=O)C)C)O)C)O)C)/C)N1CCCCC1
• InChI: InChI=1S/C50H60N2O13/c1-25-17-19-33(20-18-25)49(60)64-45-31(7)46-37-35-36(45)42(56)38(39(43(35)57)52-22-12-11-13-23-52)51-48(59)27(3)16-14-15-26(2)40(54)29(5)41(55)30(6)44(63-32(8)53)28(4)34(61-10)21-24-62-50(9,65-46)47(37)58/h14-21,24,26,28-30,34,40-41,44,54-55H,11-13,22-23H2,1-10H3,(H,51,59)/b15-14+,24-21+,27-16-/t26-,28+,29+,30-,34-,40-,41-,44+,50-/m0/s1
• InChIKey: XVVOKYPBUCCTSF-CRLMXCGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-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-2-yl 4-methylbenzoate
• IUPAC Traditional name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-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-2-yl 4-methylbenzoate

Database IDs

• PubChem SID: 164258708
• PubChem CID: 16400363

CALCULATED PROPERTIES

• Acid pKa: 12.551676
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 5.726945
• LogD (pH = 7.4): 5.7269425
• Log P: 5.7269454
• Molar Refractivity: 246.4165 cm^3
• Polarizability: 93.23121 Å^3
• Polar Surface Area: 204.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds