(1S,1''S,1'''S,1''''S,2S,4S,5S,5''R,5'''R,5''''R,7S,8S,13''R,13'''R,13''''R,17''S,17'''S,17''''S)-4'',4'''-bis(cyclopropylmethyl)-4''''-methyltrispiro[3,6,9-trioxa-10-azatricyclo[5.2.1.0^{4,10}]decane-2,14'':5,14''':8,14''''-tris([12]oxa-[4]azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadecane)]-7'',7''',7'''',9'',9''',9'''',11''(18''),11'''(18'''),11''''(18'''')-nonaene-10'',10''',10'''',17'',17''',17''''-hexol

ID: ALA1797515

Chembl Id: CHEMBL1797515

PubChem CID: 56676737

Max Phase: Preclinical

Molecular Formula: C60H68N4O12

Molecular Weight: 1037.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@H]2O[C@]2(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]2O7)[C@@H]3O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5

Standard InChI:  InChI=1S/C60H68N4O12/c1-61-21-18-52-40-31-6-9-34(65)43(40)71-46(52)55(12-15-58(52,68)37(61)24-31)49-64-50(74-55)56(13-16-59(69)38-25-32-7-10-35(66)44-41(32)53(59,47(56)72-44)19-22-62(38)27-29-2-3-29)76-51(64)57(75-49)14-17-60(70)39-26-33-8-11-36(67)45-42(33)54(60,48(57)73-45)20-23-63(39)28-30-4-5-30/h6-11,29-30,37-39,46-51,65-70H,2-5,12-28H2,1H3/t37-,38-,39-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-/m1/s1

Standard InChI Key:  PKBIMJADIDERSN-ZWZIQLJQSA-N

Alternative Forms

1. Parent:

   

   ALA1797515

   CID 56676737

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1037.22

Molecular Weight (Monoisotopic): 1036.4834

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References

1. Nagase H, Watanabe A, Nemoto T, Nakajima M, Hasebe K, Mochizuki H, Fujii H..  (2011)  Synthesis of novel triplet drugs with 1,3,5-trioxazatriquinane skeletons and their pharmacologies. 1: Synthesis of triplet drugs with morphinan skeletons.,  21  (13): [PMID:21641219] [10.1016/j.bmcl.2011.04.134]

Source

Source(1):

• Scientific Literature