(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(2-ethylphenyl)amino]-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

• ChemBase ID: 211222
• Molecular Formular: C43H52N2O11
• Molecular Mass: 772.87978
• Monoisotopic Mass: 772.35711049
• 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)O)C)OC)C)C)O)Nc1c(CC)cccc1
• 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)O)C)O)C)O)C)/C)Nc1ccccc1CC
• InChI: InChI=1S/C43H52N2O11/c1-10-26-16-11-12-17-27(26)44-32-33-39(51)30-29(38(32)50)31-40(25(7)37(30)49)56-43(8,41(31)52)55-19-18-28(54-9)22(4)35(47)24(6)36(48)23(5)34(46)20(2)14-13-15-21(3)42(53)45-33/h11-20,22-24,28,34-36,44,46-49H,10H2,1-9H3,(H,45,53)/b14-13+,19-18+,21-15-/t20-,22+,23+,24+,28-,34-,35+,36-,43-/m0/s1
• InChIKey: IZDYRXBFTDBGQL-NGZGZMSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(2-ethylphenyl)amino]-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
• IUPAC Traditional name: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(2-ethylphenyl)amino]-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

Database IDs

• PubChem SID: 164267132
• PubChem CID: 16403736

CALCULATED PROPERTIES

• Acid pKa: 7.9784317
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 4.8194485
• LogD (pH = 7.4): 4.720166
• Log P: 4.820876
• Molar Refractivity: 216.1657 cm^3
• Polarizability: 80.78921 Å^3
• Polar Surface Area: 200.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds