methyl 3-{[(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]amino}propanoate

• ChemBase ID: 203572
• Molecular Formular: C41H52N2O14
• Molecular Mass: 796.85658
• Monoisotopic Mass: 796.34185435
• 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)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC1=C2NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]3(C(=O)c4c(C1=O)c(C2=O)c(O)c(c4O3)C)C)OC)C)OC(=O)C)C)/C
• InChI: InChI=1S/C41H52N2O14/c1-18-12-11-13-19(2)40(52)43-31-30(42-16-14-26(45)54-10)35(49)27-28(36(31)50)34(48)23(6)38-29(27)39(51)41(8,57-38)55-17-15-25(53-9)20(3)37(56-24(7)44)22(5)33(47)21(4)32(18)46/h11-13,15,17-18,20-22,25,32-33,37,42,46-48H,14,16H2,1-10H3,(H,43,52)/b12-11+,17-15+,19-13-/t18-,20+,21+,22-,25-,32-,33-,37+,41-/m0/s1
• InChIKey: KCHFEPWTGHIDQO-GGHIIEEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(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]amino}propanoate
• IUPAC Traditional name: methyl 3-{[(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]amino}propanoate

Database IDs

• PubChem SID: 164259482
• PubChem CID: 16400804

CALCULATED PROPERTIES

• Acid pKa: 7.9801254
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): 2.5245764
• LogD (pH = 7.4): 2.4256382
• Log P: 2.5259993
• Molar Refractivity: 209.6697 cm^3
• Polarizability: 79.68034 Å^3
• Polar Surface Area: 233.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds