(1'S,2'S,13'R)-1,5-dimethyl-7'-nitro-11',15'-diazaspiro[1,5-diazinane-3,3'-pentacyclo[11.7.1.02,11.05,10.015,20]henicosane]-5'(10'),6',8',17',19'-pentaene-2,4,6,16'-tetrone

• ChemBase ID: 214333
• Molecular Formular: C24H23N5O6
• Molecular Mass: 477.46932
• Monoisotopic Mass: 477.16483348
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)[C@H]1N(c3c(C2)cc([N+](=O)[O-])cc3)C[C@@H]2Cn3c([C@H]1C2)cccc3=O
• Canonical SMILES: O=C1N(C)C(=O)C2(C(=O)N1C)Cc1cc(ccc1N1[C@H]2[C@@H]2C[C@H](C1)Cn1c2cccc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C24H23N5O6/c1-25-21(31)24(22(32)26(2)23(25)33)10-14-9-15(29(34)35)6-7-17(14)28-12-13-8-16(20(24)28)18-4-3-5-19(30)27(18)11-13/h3-7,9,13,16,20H,8,10-12H2,1-2H3/t13?,16?,20-/m0/s1
• InChIKey: QKJGBEJLTWICQQ-SKMDKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,13'R)-1,5-dimethyl-7'-nitro-11',15'-diazaspiro[1,5-diazinane-3,3'-pentacyclo[11.7.1.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]henicosane]-5'(10'),6',8',17',19'-pentaene-2,4,6,16'-tetrone
• IUPAC Traditional name: (1'S,2'S,13'R)-1,5-dimethyl-7'-nitro-11',15'-diazaspiro[1,5-diazinane-3,3'-pentacyclo[11.7.1.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]henicosane]-5'(10'),6',8',17',19'-pentaene-2,4,6,16'-tetrone

Database IDs

• PubChem SID: 164270243
• PubChem CID: 25427531

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1123078
• LogD (pH = 7.4): 1.1123081
• Log P: 1.1123081
• Molar Refractivity: 126.7115 cm^3
• Polarizability: 46.193436 Å^3
• Polar Surface Area: 127.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds