(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(dihexylamino)-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: 196650
• Molecular Formular: C49H70N2O12
• Molecular Mass: 879.0863
• Monoisotopic Mass: 878.49287569
• 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)N(CCCCCC)CCCCCC
• Canonical SMILES: CCCCCCN(C1=C2NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]3(C(=O)c4c(C1=O)c(C2=O)c(O)c(c4O3)C)C)OC)C)OC(=O)C)C)/C)CCCCCC
• InChI: InChI=1S/C49H70N2O12/c1-12-14-16-18-24-51(25-19-17-15-13-2)39-38-43(56)36-35(44(39)57)37-46(32(8)42(36)55)63-49(10,47(37)58)61-26-23-34(60-11)29(5)45(62-33(9)52)31(7)41(54)30(6)40(53)27(3)21-20-22-28(4)48(59)50-38/h20-23,26-27,29-31,34,40-41,45,53-55H,12-19,24-25H2,1-11H3,(H,50,59)/b21-20+,26-23+,28-22-/t27-,29+,30+,31-,34-,40-,41-,45+,49-/m0/s1
• InChIKey: GTJPHZMORIYVET-QPTTZKJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(dihexylamino)-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-(dihexylamino)-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: 164252560
• PubChem CID: 16398831

CALCULATED PROPERTIES

• Acid pKa: 7.9791017
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 7.4727955
• LogD (pH = 7.4): 7.3736577
• Log P: 7.47423
• Molar Refractivity: 245.5625 cm^3
• Polarizability: 93.51126 Å^3
• Polar Surface Area: 198.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds