Sesquicillin A

CAT: 0127-BIBR1155-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BIBR1155-01Size:1 mg

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CAS Number

51103-58-3

MDL Number

MFCD08274594

Smiles

CC(=CCC[C@]1(C)[C@H](CC[C@]2(C)[C@H](CC3=C(O)C(=C(C)OC3=O)C)C(=C)CC[C@@H]12)OC(=O)C)C

Additionnal Information

Store at -20°C

Storage Conditions

Store at -20°C

Notes

From microbial source

Chemical Information

Sesquicillin

Sesquicillin is a diterpene lactone.

CAS Number	51103-58-3
PubChem CID	54694312
IUPAC Name	[(1S,2S,4aR,5R,8aR)-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
Molecular Formula	C29H42O5
Molecular Weight	470.6
XLogP	6.1
Topological Polar Surface Area	72.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	34
Formal Charge	0
Complexity	963

SMILES

CC1=C(OC(=O)C(=C1O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CCC=C(C)C)OC(=O)C)C)C

InChI

InChI=1S/C29H42O5/c1-17(2)10-9-14-29(8)24-12-11-18(3)23(28(24,7)15-13-25(29)34-21(6)30)16-22-26(31)19(4)20(5)33-27(22)32/h10,23-25,31H,3,9,11-16H2,1-2,4-8H3/t23-,24-,25+,28-,29+/m1/s1

InChIKey

XYRWDMXUDDAXMF-JJPZVYOZSA-N

Chemical Structure

2D Structure

CAS: 51103-58-3

CID: 54694312

Formula: C29H42O5

MW: 470.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	470.6
XLogP3	6.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	470.30322444
Monoisotopic Mass	470.30322444
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	963
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T74113-01	Sesquicillin A

Sesquicillin A

Chemical Information

Alternative Products

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