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

• ChemBase ID: 196729
• Molecular Formular: C43H54N2O14
• Molecular Mass: 822.89386
• Monoisotopic Mass: 822.35750442
• 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)N1CCC(C(=O)O)CC1
• 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)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C43H54N2O14/c1-19-11-10-12-20(2)41(53)44-31-32(45-16-13-26(14-17-45)42(54)55)37(51)28-29(36(31)50)35(49)24(6)39-30(28)40(52)43(8,59-39)57-18-15-27(56-9)21(3)38(58-25(7)46)23(5)34(48)22(4)33(19)47/h10-12,15,18-19,21-23,26-27,33-34,38,47-49H,13-14,16-17H2,1-9H3,(H,44,53)(H,54,55)/b11-10+,18-15+,20-12-/t19-,21+,22+,23-,27-,33-,34-,38+,43-/m0/s1
• InChIKey: RXODNEDNDFLDSP-VDCRZBBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-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-26-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-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-26-yl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164252639
• PubChem CID: 16398845

CALCULATED PROPERTIES

• Acid pKa: 3.346056
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): 0.9806972
• LogD (pH = 7.4): -0.39525443
• Log P: 3.1212678
• Molar Refractivity: 217.7932 cm^3
• Polarizability: 82.383194 Å^3
• Polar Surface Area: 235.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds