Isocyasterone

CAT: 0013-GTR19265889-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19265889-01Size:50 mg

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Description

Isocyasterone is an insect metamorphic agent that can be isolated from Cyathula capitata.

CAS Number

54082-42-7

Smiles

O[C@]12C=3[C@@] ([C@]4 (C) [C@] (C (=O) C3) (C[C@@H] (O) [C@@H] (O) C4) [H]) (CC[C@]1 (C) [C@@] ([C@@] ([C@@H] (C[C@H]5[C@@H] (C) C (=O) O[C@@H]5C) O) (C) O) (CC2) [H]) [H]

Molecular Formula

C29H44O8

Molecular Weight

520.65

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Isocyasterone

Isocyasterone has been reported in Ajuga taiwanensis and Ajuga reptans with data available.

CAS Number	54082-42-7
PubChem CID	56841054
IUPAC Name	(3R,4S,5R)-4-[(2R,3S)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
Molecular Formula	C29H44O8
Molecular Weight	520.7
XLogP	1
Topological Polar Surface Area	145
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	37
Formal Charge	0
Complexity	1010

SMILES

C[C@@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O

InChI

InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28+,29-/m1/s1

InChIKey

NEFYSBQJYCICOG-KBTANIATSA-N

Chemical Structure

2D Structure

CAS: 54082-42-7

CID: 56841054

Formula: C29H44O8

MW: 520.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	520.7
XLogP3	1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	520.30361836
Monoisotopic Mass	520.30361836
Topological Polar Surface Area	145 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
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
TN11116-01	Isocyasterone

Isocyasterone

Chemical Information

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