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15,16-Didehydrobuprenorphine

CAT: 0572-TRC-D440933-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D440933-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
61577-04-6
Synonyms
6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-15,16-didehydro-α-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-α-methyl-, [5α,7α(S)]- (9CI); 15,16-Didehydrobuprenorphine
Hazard Statement
Harmful if swallowed.
Smiles
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(C=CN4CC7CC7)c56
Molecular Formula
C29 H39 N O4
Molecular Weight
465.62
InChI
InChI=1S/C29H39NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,12-13,17,20-21,24,31-32H,6-7,10-11,14-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29?/m1/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

15,16-Didehydrobuprenorphine
CAS Number61577-04-6
PubChem CID169438291
IUPAC Name(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-3,8(20),9,11-tetraen-11-ol
Molecular FormulaC29H39NO4
Molecular Weight465.6
XLogP5.2
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity910
SMILES
C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25C=CN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O
InChI
InChI=1S/C29H39NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,12-13,17,20-21,24,31-32H,6-7,10-11,14-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
InChIKey
IZSLIBHUFACYPA-IHFGGWKQSA-N
Chemical Structure
2D Structure
2D structure of 15,16-Didehydrobuprenorphine
CAS: 61577-04-6
CID: 169438291
Formula: C29H39NO4
MW: 465.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.6
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass465.28790873
Monoisotopic Mass465.28790873
Topological Polar Surface Area62.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity910
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
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MBS578685215,16-Dihydro-15-methoxy-16-oxohardwickiic acid
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FD165478-0115,16-Dehydroestrone
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MBS580178115,16-Dihydrotanshindiol C
T123987-0115,16-Dihydrotanshindiol B
JH919547(3b,5b,15a,16a) -15,16--3,5--3'H-[15,16]-6,15--17-
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