(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(4-benzylpiperidin-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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: 196872
• Molecular Formular: C49H60N2O12
• Molecular Mass: 869.0069
• Monoisotopic Mass: 868.41462537
• 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(Cc2ccccc2)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)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C49H60N2O12/c1-25-14-13-15-26(2)48(59)50-38-39(51-21-18-33(19-22-51)24-32-16-11-10-12-17-32)44(57)35-36(43(38)56)42(55)30(6)46-37(35)47(58)49(8,63-46)61-23-20-34(60-9)27(3)45(62-31(7)52)29(5)41(54)28(4)40(25)53/h10-17,20,23,25,27-29,33-34,40-41,45,53-55H,18-19,21-22,24H2,1-9H3,(H,50,59)/b14-13+,23-20+,26-15-/t25-,27+,28+,29-,34-,40-,41-,45+,49-/m0/s1
• InChIKey: OOKSNNJCBKFTNL-XHHZLGMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(4-benzylpiperidin-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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)-26-(4-benzylpiperidin-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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: 164252782
• PubChem CID: 16398868

CALCULATED PROPERTIES

• Acid pKa: 7.9791017
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 5.762489
• LogD (pH = 7.4): 5.663343
• Log P: 5.763915
• Molar Refractivity: 240.7979 cm^3
• Polarizability: 91.257195 Å^3
• Polar Surface Area: 198.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds