16,27-dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylate

• ChemBase ID: 304907
• Molecular Formular: C44H50N4O10
• Molecular Mass: 794.8886
• Monoisotopic Mass: 794.35269382
• SMILES: c1(c(c(c2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N([C@H]1[C@@H]([C@H]4O)Oc4c1cc1c(c4)NC4=C(C[C@]5([C@H]6[C@@]14CCN6C[C@@H]1[C@H]5O1)CC)C(=O)OC)CC3)CC)C(=O)OC)N2)OC)OC)O
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H](O)[C@H]1Oc5c([C@H]1N2CC4)cc1c(c5)NC2=C(C[C@]4([C@H]5[C@@]12CCN5C[C@@H]1[C@H]4O1)CC)C(=O)OC)cc(c(c3OC)OC)O
• InChI: InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1
• InChIKey: QZRIMAMDGWAHPQ-ATPAGDLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,27-dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.1^6,^9.0^2,^2^3.0^3,^2^1.0^5,^1^9.0^6,^1^7.0^1^1,^1^3.0^2^8,^3^6.0^3^0,^3^5.0^3^6,^3^9.0^1^4,^4^0]tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylate
• IUPAC Traditional name: 16,27-dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.1^6,^9.0^2,^2^3.0^3,^2^1.0^5,^1^9.0^6,^1^7.0^1^1,^1^3.0^2^8,^3^6.0^3^0,^3^5.0^3^6,^3^9.0^1^4,^4^0]tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylate
• Synonyms: Polyervine; Conophylline

Database IDs

• CAS Number: 142741-24-0

CALCULATED PROPERTIES

• Acid pKa: 10.883877
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -2.5473444
• LogD (pH = 7.4): 0.83869743
• Log P: 2.3145597
• Molar Refractivity: 213.5323 cm^3
• Polarizability: 81.958534 Å^3
• Polar Surface Area: 163.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 96.0