(4aR,8aS)-3-[({[(4aS,8aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}(hydroxy)amino)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrate

• ChemBase ID: 210525
• Molecular Formular: C30H45NO6
• Molecular Mass: 515.6814
• Monoisotopic Mass: 515.32468817
• SMILES: C1(C(=O)OC2C1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(CC1C(=O)OC2C1C[C@H]1[C@](C2)(CCCC1=C)C)O.O
• Canonical SMILES: ON(CC1C(=O)OC2C1C[C@@H]1C(=C)CCC[C@]1(C2)C)CC1C(=O)OC2C1C[C@H]1C(=C)CCC[C@@]1(C2)C.O
• InChI: InChI=1S/C30H43NO5.H2O/c1-17-7-5-9-29(3)13-25-19(11-23(17)29)21(27(32)35-25)15-31(34)16-22-20-12-24-18(2)8-6-10-30(24,4)14-26(20)36-28(22)33;/h19-26,34H,1-2,5-16H2,3-4H3;1H2/t19?,20?,21?,22?,23-,24+,25?,26?,29+,30-
• InChIKey: WEGPAUJZGRRNFL-FVOQHRCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-3-[({[(4aS,8aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}(hydroxy)amino)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrate
• IUPAC Traditional name: (4aR,8aS)-3-[({[(4aS,8aR)-8a-methyl-5-methylidene-2-oxo-octahydro-3H-naphtho[2,3-b]furan-3-yl]methyl}(hydroxy)amino)methyl]-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one hydrate

Database IDs

• PubChem SID: 164266435
• PubChem CID: 16403334

CALCULATED PROPERTIES

• Acid pKa: 15.567091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.324655
• LogD (pH = 7.4): 4.333414
• Log P: 4.3335266
• Molar Refractivity: 136.2728 cm^3
• Polarizability: 54.80648 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds