(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(dimethylamino)-15,17-dihydroxy-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-2-yl 2,2-dimethylpropanoate

• ChemBase ID: 211638
• Molecular Formular: C44H58N2O13
• Molecular Mass: 822.93692
• Monoisotopic Mass: 822.39388993
• 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)C(C)(C)C)N(C)C
• 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)C(C)(C)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)N(C)C
• InChI: InChI=1S/C44H58N2O13/c1-20-16-15-17-21(2)41(53)45-31-32(46(12)13)36(51)28-29(35(31)50)38(58-42(54)43(8,9)10)25(6)39-30(28)40(52)44(11,59-39)56-19-18-27(55-14)22(3)37(57-26(7)47)24(5)34(49)23(4)33(20)48/h15-20,22-24,27,33-34,37,48-49H,1-14H3,(H,45,53)/b16-15+,19-18+,21-17-/t20-,22+,23+,24-,27-,33-,34-,37+,44-/m0/s1
• InChIKey: DKRBBFNVGJKSJY-ZXSKIZKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(dimethylamino)-15,17-dihydroxy-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-2-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(dimethylamino)-15,17-dihydroxy-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-2-yl 2,2-dimethylpropanoate

Database IDs

• PubChem SID: 164267548
• PubChem CID: 16403987

CALCULATED PROPERTIES

• Acid pKa: 12.553257
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 4.1085196
• LogD (pH = 7.4): 4.108517
• Log P: 4.10852
• Molar Refractivity: 222.2652 cm^3
• Polarizability: 84.508316 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