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1207181-63-2 molecular structure
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(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-bis(benzoyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate

ChemBase ID: 304503
Molecular Formular: C40H41NO9
Molecular Mass: 679.75484
Monoisotopic Mass: 679.2781319
SMILES and InChIs

SMILES:
C1C=C([C@]2([C@H]([C@@H]1OC(=O)c1ccccc1)[C@@]1([C@]([C@H]([C@@H]2OC(=O)c2cccnc2)OC(=O)c2ccccc2)(O[C@]2(CC1)COC(=O)C2)C)C)C)C
Canonical SMILES:
O=C1OC[C@@]2(C1)CC[C@]1([C@](O2)(C)[C@@H](OC(=O)c2ccccc2)[C@@H]([C@@]2([C@@H]1[C@@H](CC=C2C)OC(=O)c1ccccc1)C)OC(=O)c1cccnc1)C
InChI:
InChI=1S/C40H41NO9/c1-25-17-18-29(47-34(43)26-12-7-5-8-13-26)31-37(2)19-20-40(22-30(42)46-24-40)50-39(37,4)33(49-35(44)27-14-9-6-10-15-27)32(38(25,31)3)48-36(45)28-16-11-21-41-23-28/h5-17,21,23,29,31-33H,18-20,22,24H2,1-4H3/t29-,31-,32+,33+,37-,38+,39+,40+/m1/s1
InChIKey:
GREIZWACRDERNJ-RXCLYVCLSA-N

Cite this record

CBID:304503 http://www.chembase.cn/molecule-304503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-bis(benzoyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate
IUPAC Traditional name
(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-bis(benzoyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate
Synonyms
Scutebata G
CAS Number
1207181-63-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00707
Data Source Data ID Price
BioBioPha
BBP00707 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.735674  LogD (pH = 7.4) 6.737779 
Log P 6.737806  Molar Refractivity 181.3892 cm3
Polarizability 71.517746 Å3 Polar Surface Area 127.32 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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