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Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-((4-fluorophenyl)amino)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aS,9S)-

HCID 468876
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Basic information

CAS
201594-21-0
Standard SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey
IHTDCYVOYAJJIS-QNMIOERPSA-N
Molecular formula
C28H26FNO7
Average molar mass
507.5 g/mol
Monoisotopic mass
507.16933033

Names & identifiers

Preferred name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-((4-fluorophenyl)amino)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aS,9S)-
IUPAC
(5S,5aS,8aR,9R)-5-(4-fluoroanilino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Names & synonyms

201594-21-0Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-((4-fluorophenyl)amino)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aS,9S)-Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-((4-fluorophenyl)amino)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9beta))-Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[(4-fluorophenyl)amino]-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aS,9S)-CHEMBL99544DTXSID00173985(5R,5aR,8aS,9S)-9-(4-Fluoroanilino)-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one(5S,5aS,8aR,9R)-5-(4-fluoroanilino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-oneFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[(4-fluorophenyl)amino]-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.beta.)]-

Database identifiers

CAS
201594-21-0
PubChem CID
468876
DTXSID
DTXSID00173985
ChEMBL
CHEMBL99544
Nikkaji
J740.188D

Properties

Computed structural properties

XLogP
4.5
Topological polar surface area
84.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
6
Heavy atoms
37
Formal charge
0
Complexity
795

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