6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase ID: 202653
• Molecular Formular: C29H35NO5
• Molecular Mass: 477.5919
• Monoisotopic Mass: 477.25152323
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C29H35NO5/c1-17-20(10-11-25(31)30-14-13-29(33)12-6-5-7-19(29)16-30)28(32)35-26-18(2)27-23(15-22(17)26)21-8-3-4-9-24(21)34-27/h15,19,33H,3-14,16H2,1-2H3/t19-,29-/m0/s1
• InChIKey: VWQSOZYFABNBCR-SLQAJWMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC Traditional name: 6-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164258563
• PubChem CID: 16400281

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.157823
• LogD (pH = 7.4): 4.1578274
• Log P: 4.1578274
• Molar Refractivity: 134.1684 cm^3
• Polarizability: 52.628887 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds