(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-26-[(3-methoxyphenyl)amino]-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: 203651
• Molecular Formular: C44H52N2O13
• Molecular Mass: 816.88928
• Monoisotopic Mass: 816.34693973
• 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)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC1=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
• InChI: InChI=1S/C44H52N2O13/c1-20-13-11-14-21(2)43(54)46-34-33(45-27-15-12-16-28(19-27)55-9)38(51)30-31(39(34)52)37(50)25(6)41-32(30)42(53)44(8,59-41)57-18-17-29(56-10)22(3)40(58-26(7)47)24(5)36(49)23(4)35(20)48/h11-20,22-24,29,35-36,40,45,48-50H,1-10H3,(H,46,54)/b13-11+,18-17+,21-14-/t20-,22+,23+,24-,29-,35-,36-,40+,44-/m0/s1
• InChIKey: FZGBMGVZTSXDFW-CFMWXENESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-26-[(3-methoxyphenyl)amino]-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)-2,15,17-trihydroxy-11-methoxy-26-[(3-methoxyphenyl)amino]-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: 164259561
• PubChem CID: 16400848

CALCULATED PROPERTIES

• Acid pKa: 7.9784093
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): 4.1449122
• LogD (pH = 7.4): 4.0456247
• Log P: 4.1463404
• Molar Refractivity: 222.1382 cm^3
• Polarizability: 83.58087 Å^3
• Polar Surface Area: 216.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds