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Also known as: 16196-70-6, (2s)-2-[(1s,2s,6r,14r,15r,16r)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol, Schembl14408882, Dtxsid401106368, J-009880, (alphas)-alpha-tert-butyl-4,5alpha-epoxy-3,6-dimethoxy-alpha,17-dimethyl-6alpha,14alpha-ethanomorphinan-7alpha-methanol
Molecular Formula
C27H39NO4
Molecular Weight
441.6  g/mol
InChI Key
KNDFXYGKWIQXNP-VFERFCJDSA-N

CAS 16196-70-6
1 2D Structure

CAS 16196-70-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
2.1.2 InChI
InChI=1S/C27H39NO4/c1-23(2,3)24(4,29)18-15-25-10-11-27(18,31-7)22-26(25)12-13-28(5)19(25)14-16-8-9-17(30-6)21(32-22)20(16)26/h8-9,18-19,22,29H,10-15H2,1-7H3/t18-,19-,22-,24+,25-,26+,27-/m1/s1
2.1.3 InChI Key
KNDFXYGKWIQXNP-VFERFCJDSA-N
2.1.4 Canonical SMILES
CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)C)OC)O
2.1.5 Isomeric SMILES
C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC)(C(C)(C)C)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 16196-70-6

2. (2s)-2-[(1s,2s,6r,14r,15r,16r)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol

3. Schembl14408882

4. Dtxsid401106368

5. J-009880

6. (alphas)-alpha-tert-butyl-4,5alpha-epoxy-3,6-dimethoxy-alpha,17-dimethyl-6alpha,14alpha-ethanomorphinan-7alpha-methanol

7. (alphas,5alpha,7alpha)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-alpha,17-dimethyl-6,14-ethenomorphinan-7-methanol

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 441.6 g/mol
Molecular Formula C27H39NO4
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass441.28790873 g/mol
Monoisotopic Mass441.28790873 g/mol
Topological Polar Surface Area51.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity797
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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