Nih 10367

HCID 3035643

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Basic information

CAS: 96453-67-7
Standard SMILES: CCOC(=O)[C@@H]1OC12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3C)[C@H]2O5
InChIKey: RUQQPVXMOKJQCG-PXJIZDIUSA-N
Molecular formula: C21H25NO6
Average molar mass: 387.4 g/mol
Monoisotopic mass: 387.16818752

Overview

structure given in first source

Names & identifiers

Preferred name: Nih 10367
IUPAC: ethyl (2'R,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxylate

Names & synonyms

Nih 10367Nih-1036796453-67-7RefChem:165903Ethyl 4,5-epoxy-3,14-dihydroxy-17-methylspiro(morphinan-6,2'-oxirane)-3'-carboxylate (3'R,5alpha,6beta)-DTXSID30914500Ethyl (2'R,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxylateEthyl (3'R,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,3,4,4a,5,6-hexahydro-1H,7aH-spiro[4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,2'-oxirane]-3'-carboxylateEthyl 4a,9-dihydroxy-3-methyl-2,3,4,4a,5,6-hexahydro-1H,7aH-spiro[4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,2'-oxirane]-3'-carboxylateSpiro(morphinan-6,2'-oxirane)-3'-carboxylic acid, 4,5-epoxy-3,14-dihydroxy-17-methyl-, ethyl ester, (3'R,5alpha,6beta)-

Database identifiers

CAS: 96453-67-7
PubChem CID: 3035643
DTXSID: DTXSID30914500

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 91.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 28
Formal charge: 0
Complexity: 717

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