(7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-2-hydroxy-28-iodo-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate

• ChemBase ID: 194983
• Molecular Formular: C40H48INO12
• Molecular Mass: 861.71309
• Monoisotopic Mass: 861.22212398
• 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]1[C@@H]([C@@H](OC(O1)(C)C)[C@H](/C=C/C=C(\C(=O)N2)/C)C)C)C)OC(=O)C)C)OC)C)C)O)I
• 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]2[C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)OC(C)(C)O2)C)C)/C)I
• InChI: InChI=1S/C40H48INO12/c1-17-13-12-14-18(2)38(48)42-29-28(41)31(45)25-26(32(29)46)30(44)20(4)36-27(25)37(47)40(10,54-36)50-16-15-24(49-11)19(3)34(51-23(7)43)22(6)35-21(5)33(17)52-39(8,9)53-35/h12-17,19,21-22,24,33-35,44H,1-11H3,(H,42,48)/b13-12+,16-15+,18-14-/t17-,19+,21+,22+,24-,33-,34+,35-,40-/m0/s1
• InChIKey: JNDYGAVZZNFTTH-ZUBOPESFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-2-hydroxy-28-iodo-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.1^4,^7.1^1^5,^1^9.0^5,^3^0]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate
• IUPAC Traditional name: (7S,9E,11S,12R,13R,14S,15S,19S,20S,21E,23Z,32R)-2-hydroxy-28-iodo-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.1^4,^7.1^1^5,^1^9.0^5,^3^0]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl acetate

Database IDs

• PubChem SID: 164250893
• PubChem CID: 16398462

CALCULATED PROPERTIES

• Acid pKa: 7.9887633
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 5.80325
• LogD (pH = 7.4): 5.7060456
• Log P: 5.804644
• Molar Refractivity: 211.2731 cm^3
• Polarizability: 80.30915 Å^3
• Polar Surface Area: 172.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds