(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 benzoate

• ChemBase ID: 213382
• Molecular Formular: C48H56N2O13
• Molecular Mass: 868.96384
• Monoisotopic Mass: 868.37823986
• 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)c1ccccc1)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)c2ccccc2)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/C48H56N2O13/c1-24-16-15-17-25(2)46(57)49-36-37(50-21-13-14-22-50)41(55)33-34(40(36)54)43(62-47(58)31-18-11-10-12-19-31)29(6)44-35(33)45(56)48(8,63-44)60-23-20-32(59-9)26(3)42(61-30(7)51)28(5)39(53)27(4)38(24)52/h10-12,15-20,23-24,26-28,32,38-39,42,52-53H,13-14,21-22H2,1-9H3,(H,49,57)/b16-15+,23-20+,25-17-/t24-,26+,27+,28-,32-,38-,39-,42+,48-/m0/s1
• InChIKey: KORIWTBVCRGBKL-XSUVOHRNSA-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 benzoate
• 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 benzoate

Database IDs

• PubChem SID: 164269292
• PubChem CID: 16405016

CALCULATED PROPERTIES

• Acid pKa: 12.551676
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 4.7689548
• LogD (pH = 7.4): 4.768953
• Log P: 4.768955
• Molar Refractivity: 236.7743 cm^3
• Polarizability: 89.63688 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