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Scutebata F

CAT: 0926-HYB18162-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-HYB18162-02Size:10 mg
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CAS Number
1207181-62-1
MDL Number
MFCD20260612
Smiles
CC1=CCC (C2C1 (C (C (C3 (C2 (CCC4 (O3) CC (=O) OC4) C) C) OC (=O) C) OC (=O) C) C) OC (=O) C5=CN=CC=C5
Molecular Formula
C30H37NO9
Molecular Weight
555.6 g/mol
Controlled
No

Chemical Information

Scutebata F

(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolan]-10-yl pyridine-3-carboxylate has been reported in Scutellaria barbata with data available.

CAS Number1207181-62-1
PubChem CID44604691
IUPAC Name[(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate
Molecular FormulaC30H37NO9
Molecular Weight555.6
XLogP2.8
Topological Polar Surface Area127
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity1120
SMILES
CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@]4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C5=CN=CC=C5
InChI
InChI=1S/C30H37NO9/c1-17-9-10-21(39-26(35)20-8-7-13-31-15-20)23-27(4)11-12-30(14-22(34)36-16-30)40-29(27,6)25(38-19(3)33)24(28(17,23)5)37-18(2)32/h7-9,13,15,21,23-25H,10-12,14,16H2,1-6H3/t21-,23-,24+,25+,27-,28+,29+,30+/m1/s1
InChIKey
NVJGRPGPCIYGRC-LZUUMNQWSA-N
Chemical Structure
2D Structure
2D structure of Scutebata F
CAS: 1207181-62-1
CID: 44604691
Formula: C30H37NO9
MW: 555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.6
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass555.24683176
Monoisotopic Mass555.24683176
Topological Polar Surface Area127 Ų
Heavy Atom Count40
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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