(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[(oxolan-2-ylmethyl)amino]-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: 195156
• Molecular Formular: C42H54N2O13
• Molecular Mass: 794.88376
• Monoisotopic Mass: 794.3625898
• 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)NCC1OCCC1
• 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)OC(=O)C)C)O)C)O)C)/C)NCC1CCCO1
• InChI: InChI=1S/C42H54N2O13/c1-19-12-10-13-20(2)41(52)44-32-31(43-18-26-14-11-16-54-26)36(49)28-29(37(32)50)35(48)24(6)39-30(28)40(51)42(8,57-39)55-17-15-27(53-9)21(3)38(56-25(7)45)23(5)34(47)22(4)33(19)46/h10,12-13,15,17,19,21-23,26-27,33-34,38,43,46-48H,11,14,16,18H2,1-9H3,(H,44,52)/b12-10+,17-15+,20-13-/t19-,21+,22+,23-,26?,27-,33-,34-,38+,42-/m0/s1
• InChIKey: MQJLPWFRJVAPSQ-IZVXTGONSA-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-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[(oxolan-2-ylmethyl)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-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-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[(oxolan-2-ylmethyl)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-heptaen-13-yl acetate

Database IDs

• PubChem SID: 164251066
• PubChem CID: 16398511

CALCULATED PROPERTIES

• Acid pKa: 7.9800997
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): 3.0822759
• LogD (pH = 7.4): 2.983332
• Log P: 3.0836983
• Molar Refractivity: 212.3713 cm^3
• Polarizability: 80.67528 Å^3
• Polar Surface Area: 216.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds