QIHOOQHZKUMXOB-RBNACLDASA-N

1 2D Structure

QIHOOQHZKUMXOB-RBNACLDASA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-(diphenylcarbamoyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

2.1.2 InChI

InChI=1S/C29H34N2O5/c1-3-35-29(34)30-20-14-15-23-19(16-20)17-24-25(18(2)36-28(24)33)26(23)27(32)31(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,23-26H,3,14-17H2,1-2H3,(H,30,34)/t18-,19+,20-,23-,24-,25-,26+/m1/s1

2.1.3 InChI Key

QIHOOQHZKUMXOB-RBNACLDASA-N

2.1.4 Canonical SMILES

CCOC(=O)NC1CCC2C(C1)CC3C(C2C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)C(OC3=O)C

2.1.5 Isomeric SMILES

CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)[C@H](OC3=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 900161-12-8

2. ((1r,3ar,4ar,6r,8ar,9s,9as)-9-((diphenylamino)carbonyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)carbamic Acid Ethyl Ester

3. Ethyl N-[(1r,3ar,4ar,6r,8ar,9s,9as)-9-(diphenylcarbamoyl)-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1h-benzo[f][2]benzofuran-6-yl]carbamate

4. Dtxsid401101825

5. Mfcd30184677

6. Zinc59202958

7. Akos025293396

8. Ac-29301

9. A1-03408

10. Carbamic Acid, [(1r,3ar,4ar,6r,8ar,9s,9as)-9-[(diphenylamino)carbonyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, Ethyl Ester

2.3 Create Date

2009-05-11

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₄N₂O₅
Molecular Weight	490.6 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	490.24677219 g/mol
Monoisotopic Mass	490.24677219 g/mol
Topological Polar Surface Area	84.9 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	788
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

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QIHOOQHZKUMXOB-RBNACLDASA-N

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