Neocaesalpin L

CAT: 0926-CNB47386-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-CNB47386-01Size:1 mg

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CAS Number

952473-86-8

MDL Number

MFCD28385963

Smiles

CC (=O) OC1CCC (C2 (C1 (C3CC4 (C (=CC (=O) O4) C (C3C (C2OC (=O) C) OC (=O) C) (C) O) O) C) O) (C) C

Molecular Formula

C26H36O11

Molecular Weight

524.6 g/mol

Controlled

Chemical Information

Neocaesalpin L

CAS Number	952473-86-8
PubChem CID	102292460
IUPAC Name	[(1S,4aR,5S,6R,6aS,7S,10aR,11aS,11bS)-5,6-diacetyloxy-4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
Molecular Formula	C26H36O11
Molecular Weight	524.6
XLogP	0.2
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Heavy Atom Count	37
Formal Charge	0
Complexity	1080

SMILES

CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C[C@@]4(C(=CC(=O)O4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)O)C)O)(C)C

InChI

InChI=1S/C26H36O11/c1-12(27)34-17-8-9-22(4,5)26(33)21(36-14(3)29)20(35-13(2)28)19-15(23(17,26)6)11-25(32)16(24(19,7)31)10-18(30)37-25/h10,15,17,19-21,31-33H,8-9,11H2,1-7H3/t15-,17-,19-,20+,21-,23-,24+,25+,26+/m0/s1

InChIKey

OXWMFXBPLWSUMS-UPCXZGNHSA-N

Chemical Structure

2D Structure

CAS: 952473-86-8

CID: 102292460

Formula: C26H36O11

MW: 524.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	524.6
XLogP3	0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	524.22576196
Monoisotopic Mass	524.22576196
Topological Polar Surface Area	166 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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