(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 2-chlorobenzoate

• ChemBase ID: 211914
• Molecular Formular: C48H55ClN2O13
• Molecular Mass: 903.4089
• Monoisotopic Mass: 902.33926751
• 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)OC(=O)c1c(Cl)cccc1)N1CCCC1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)OC(=O)c2ccccc2Cl)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)N1CCCC1
• InChI: InChI=1S/C48H55ClN2O13/c1-23-15-14-16-24(2)46(58)50-36-37(51-20-12-13-21-51)41(56)33-34(40(36)55)43(63-47(59)30-17-10-11-18-31(30)49)28(6)44-35(33)45(57)48(8,64-44)61-22-19-32(60-9)25(3)42(62-29(7)52)27(5)39(54)26(4)38(23)53/h10-11,14-19,22-23,25-27,32,38-39,42,53-54H,12-13,20-21H2,1-9H3,(H,50,58)/b15-14+,22-19+,24-16-/t23-,25+,26+,27-,32-,38-,39-,42+,48-/m0/s1
• InChIKey: RKRVMDIFXOUHOO-KSILANPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-1-yl)-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-2-yl 2-chlorobenzoate
• IUPAC Traditional name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(pyrrolidin-1-yl)-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-2-yl 2-chlorobenzoate

Database IDs

• PubChem SID: 164267824
• PubChem CID: 16404148

CALCULATED PROPERTIES

• Acid pKa: 12.551676
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 5.3729997
• LogD (pH = 7.4): 5.3729973
• Log P: 5.373
• Molar Refractivity: 241.5791 cm^3
• Polarizability: 91.565475 Å^3
• Polar Surface Area: 204.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds