(1S,5R,13R,14R,17S)-14-[bis(2-chloroethyl)amino]-4-(cyclopropylmethyl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,17-diol

• ChemBase ID: 126519
• Molecular Formular: C24H32Cl2N2O3
• Molecular Mass: 467.42848
• Monoisotopic Mass: 466.17899825
• SMILES: O[C@]12[C@]34[C@H]([C@H](N(CCCl)CCCl)CC1)Oc1c3c(ccc1O)C[C@H]2N(CC1CC1)CC4
• Canonical SMILES: ClCCN([C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)CCCl
• InChI: InChI=1S/C24H32Cl2N2O3/c25-8-11-27(12-9-26)17-5-6-24(30)19-13-16-3-4-18(29)21-20(16)23(24,22(17)31-21)7-10-28(19)14-15-1-2-15/h3-4,15,17,19,22,29-30H,1-2,5-14H2/t17-,19-,22+,23+,24-/m1/s1
• InChIKey: OSLQQDMGHVQLCH-HRMPSQMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,14R,17S)-14-[bis(2-chloroethyl)amino]-4-(cyclopropylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-triene-10,17-diol
• IUPAC Traditional name: chlornaltrexamine
• Synonyms: α-chlornaltrexamine; Chlornaltrexamine

Database IDs

• CAS Number: 67025-94-9
• PubChem SID: 162220852
• PubChem CID: 5486190
• Chemspider ID: 4588895
• Wikipedia Title: Chlornaltrexamine

CALCULATED PROPERTIES

• Acid pKa: 7.4714737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35627818
• LogD (pH = 7.4): 1.6084173
• Log P: 1.9463115
• Molar Refractivity: 122.8123 cm^3
• Polarizability: 48.299725 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true