(1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione hydrate

• ChemBase ID: 206620
• Molecular Formular: C18H27NO7
• Molecular Mass: 369.40948
• Monoisotopic Mass: 369.17875221
• SMILES: [C@]1(C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C\C)/C[C@H]1C)CC3)(O)CO.O
• Canonical SMILES: C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3.O
• InChI: InChI=1S/C18H25NO6.H2O/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21;/h3-4,11,14-15,20,23H,5-10H2,1-2H3;1H2/b12-3-;/t11-,14-,15-,18-;/m1./s1
• InChIKey: QCDCSDJQMRPMII-BYJWTZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadec-11-ene-3,8-dione hydrate
• IUPAC Traditional name: retrorsine hydrate

Database IDs

• PubChem SID: 164262530
• PubChem CID: 52994006

CALCULATED PROPERTIES

• Acid pKa: 11.442965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9846059
• LogD (pH = 7.4): -0.2116254
• Log P: 0.5969527
• Molar Refractivity: 90.9503 cm^3
• Polarizability: 35.57952 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Genuine Natural Compounds