(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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: 211234
• Molecular Formular: C42H50N2O11
• Molecular Mass: 758.8532
• Monoisotopic Mass: 758.34146043
• 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)Nc1ccc(cc1)C
• 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)Nc1ccc(cc1)C
• InChI: InChI=1S/C42H50N2O11/c1-19-13-15-26(16-14-19)43-31-32-38(50)29-28(37(31)49)30-39(25(7)36(29)48)55-42(8,40(30)51)54-18-17-27(53-9)22(4)34(46)24(6)35(47)23(5)33(45)20(2)11-10-12-21(3)41(52)44-32/h10-18,20,22-24,27,33-35,43,45-48H,1-9H3,(H,44,52)/b11-10+,18-17+,21-12-/t20-,22+,23+,24+,27-,33-,34+,35-,42-/m0/s1
• InChIKey: COMWUAHOGCVVNZ-FOTZHZFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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: 164267144
• PubChem CID: 16403745

CALCULATED PROPERTIES

• Acid pKa: 7.9784374
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 4.37488
• LogD (pH = 7.4): 4.2755985
• Log P: 4.3763075
• Molar Refractivity: 211.5647 cm^3
• Polarizability: 78.95362 Å^3
• Polar Surface Area: 200.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds