1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-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/C26H37NO4/c1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25/h7-8,17-18,21,27-28H,9-14H2,1-6H3/t17-,18-,21-,23?,24-,25+,26-/m1/s1

2.1.3 InChI Key

GUFHEIAUPRGDNQ-ALONWEKESA-N

2.1.4 Canonical SMILES

CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)OC)O4)OC)O

2.1.5 Isomeric SMILES

CC(C)(C)C(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)OC)O4)OC)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16614-59-8

2. 2-[(1s,2s,6r,14r,15r,16r)-11,15-dimethoxy-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. Schembl9986908

4. Dtxsid40673055

2.3 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₇NO₄
Molecular Weight	427.6 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	427.27225866 g/mol
Monoisotopic Mass	427.27225866 g/mol
Topological Polar Surface Area	60 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	767
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

3-O-Methyl Norbuprenorphine

3-O-Methyl Norbuprenorphine

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