Gnidimacrin

CAT: 1596-AR-G02719-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-G02719-01Size:10 Units

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CAS Number

60796-70-5

Molecular Formula

C44H54O12

Molecular Weight

774.90

API Name

Gnidimacrin

Chemical Information

Gnidimacrin

Gnidimacrin has been reported in Stellera chamaejasme and Pimelea ligustrina with data available.

CAS Number	60796-70-5
PubChem CID	44575159
IUPAC Name	[(1R,2S,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
Molecular Formula	C44H54O12
Molecular Weight	774.9
XLogP	6
Topological Polar Surface Area	174
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Heavy Atom Count	56
Formal Charge	0
Complexity	1540

SMILES

C[C@@H]1CCCCCC[C@H](C23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O

InChI

InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40+,41+,42-,43-,44?/m1/s1

InChIKey

SSXCVTWCXHGTLK-HPSSUOODSA-N

Chemical Structure

2D Structure

CAS: 60796-70-5

CID: 44575159

Formula: C44H54O12

MW: 774.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	774.9
XLogP3	6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Exact Mass	774.36152715
Monoisotopic Mass	774.36152715
Topological Polar Surface Area	174 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1540
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-N9382	Gnidimacrin

Gnidimacrin

Chemical Information

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