(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-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl furan-2-carboxylate

• ChemBase ID: 211546
• Molecular Formular: C42H47NO14
• Molecular Mass: 789.82088
• Monoisotopic Mass: 789.29965519
• SMILES: c12c3c4c(c(c1O[C@@](C2=O)(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)NC(=CC3=O)C4=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)c1occc1
• 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)c2ccco2)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
• InChI: InChI=1S/C42H47NO14/c1-19-12-10-13-20(2)40(50)43-26-18-27(45)30-31(35(26)48)37(56-41(51)29-14-11-16-53-29)24(6)38-32(30)39(49)42(8,57-38)54-17-15-28(52-9)21(3)36(55-25(7)44)23(5)34(47)22(4)33(19)46/h10-19,21-23,28,33-34,36,46-47H,1-9H3,(H,43,50)/b12-10+,17-15+,20-13-/t19-,21+,22+,23-,28-,33-,34-,36+,42-/m0/s1
• InChIKey: GOWHVAPOFRSWDN-BNHJAQKUSA-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-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl furan-2-carboxylate
• 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-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164267456
• PubChem CID: 16403929

CALCULATED PROPERTIES

• Acid pKa: 10.8456545
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 3.763613
• LogD (pH = 7.4): 3.763466
• Log P: 3.763615
• Molar Refractivity: 207.93 cm^3
• Polarizability: 78.81855 Å^3
• Polar Surface Area: 214.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds