(1S,5R,13R,17S)-14-{2-[(1S,5R,13R,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,17-diol

• ChemBase ID: 128541
• Molecular Formular: C38H42N4O6
• Molecular Mass: 650.76328
• Monoisotopic Mass: 650.31043508
• SMILES: C=CCN1[C@H]2[C@]3([C@]4(c5c(C2)ccc(c5O[C@H]4/C(=N/N=C\2/[C@@H]4Oc5c(ccc6c5[C@@]54[C@]([C@@H](C6)N(CC5)CC=C)(CC2)O)O)/CC3)O)CC1)O
• Canonical SMILES: C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2/C(=N/N=C/2\CC[C@@]3([C@@]56[C@H]2Oc2c6c(C[C@H]3N(CC5)CC=C)ccc2O)O)/CC4)c(cc1)O)O
• InChI: InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/t27-,28-,33+,34+,35+,36+,37-,38-/m1/s1
• InChIKey: AJPSBXJNFJCCBI-ZJKKPOQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,17S)-14-{2-[(1S,5R,13R,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-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: (1S,5R,13R,17S)-14-{2-[(1S,5R,13R,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-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
• Synonyms: NIH 10894; NSC 612113, Bis-[5-α-4,5-Epoxy-3,14-dihydroxy-17-(2-propenyl)-morphinan-6-ylidene] hydrazine dihydrochloride; Naloxonazine

Database IDs

• CAS Number: 82824-01-9
• PubChem SID: 162222848
• PubChem CID: 9576413
• IUPHAR ligand ID: 1677
• Wikipedia Title: Naloxonazine

CALCULATED PROPERTIES

• Acid pKa: 7.106864
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -2.3305085
• LogD (pH = 7.4): 0.6888523
• Log P: 1.2701557
• Molar Refractivity: 179.9586 cm^3
• Polarizability: 69.493515 Å^3
• Polar Surface Area: 130.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false