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CAS 16196-70-6

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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

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 Formula	C₂₇H₃₉NO₄
Molecular Weight	441.6 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	441.28790873 g/mol
Monoisotopic Mass	441.28790873 g/mol
Topological Polar Surface Area	51.2 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	797
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1