(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 2,4-dichlorobenzoate

• ChemBase ID: 213367
• Molecular Formular: C48H54Cl2N2O13
• Molecular Mass: 937.85396
• Monoisotopic Mass: 936.30029516
• 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(cc(cc1)Cl)Cl)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)c2ccc(cc2Cl)Cl)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/C48H54Cl2N2O13/c1-22-13-12-14-23(2)46(59)51-36-37(52-18-10-11-19-52)41(57)33-34(40(36)56)43(64-47(60)30-16-15-29(49)21-31(30)50)27(6)44-35(33)45(58)48(8,65-44)62-20-17-32(61-9)24(3)42(63-28(7)53)26(5)39(55)25(4)38(22)54/h12-17,20-22,24-26,32,38-39,42,54-55H,10-11,18-19H2,1-9H3,(H,51,59)/b13-12+,20-17+,23-14-/t22-,24+,25+,26-,32-,38-,39-,42+,48-/m0/s1
• InChIKey: MYYDPDJZNFLXAP-ZKEVUQEQSA-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 2,4-dichlorobenzoate
• 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 2,4-dichlorobenzoate

Database IDs

• PubChem SID: 164269277
• PubChem CID: 16405008

CALCULATED PROPERTIES

• Acid pKa: 12.551676
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 5.977044
• LogD (pH = 7.4): 5.977042
• Log P: 5.9770446
• Molar Refractivity: 246.3839 cm^3
• Polarizability: 93.491844 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