(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 3-chloro-4-methylbenzoate

• ChemBase ID: 203071
• Molecular Formular: C49H57ClN2O13
• Molecular Mass: 917.43548
• Monoisotopic Mass: 916.35491757
• 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)c1cc(c(cc1)C)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(c(c2)Cl)C)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/C49H57ClN2O13/c1-23-16-17-31(22-32(23)50)48(60)64-44-29(7)45-36-34-35(44)41(56)37(38(42(34)57)52-19-11-12-20-52)51-47(59)25(3)15-13-14-24(2)39(54)27(5)40(55)28(6)43(63-30(8)53)26(4)33(61-10)18-21-62-49(9,65-45)46(36)58/h13-18,21-22,24,26-28,33,39-40,43,54-55H,11-12,19-20H2,1-10H3,(H,51,59)/b14-13+,21-18+,25-15-/t24-,26+,27+,28-,33-,39-,40-,43+,49-/m0/s1
• InChIKey: RIZUOCKIRKKSEN-BQDZAXMKSA-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 3-chloro-4-methylbenzoate
• 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 3-chloro-4-methylbenzoate

Database IDs

• PubChem SID: 164258981
• PubChem CID: 16400513

CALCULATED PROPERTIES

• Acid pKa: 12.551676
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 5.886421
• LogD (pH = 7.4): 5.886419
• Log P: 5.886421
• Molar Refractivity: 246.6203 cm^3
• Polarizability: 93.30466 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