Epocholeone

CAT: 0931-T64173-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T64173-03Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

162922-31-8

Target

Antifungal, Others

Related Pathways

Microbiology/Virology, Others

Bioactivity

Epocholeone is a growth regulator and can be used for the control of fungal or physiological diseases of crops.

Smiles

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@H](C)[C@@]5([C@@]([C@H](C(C)C)CC)(O5)[H])[H])(CC4)[H])[H])(COC(=O)[C@]1(C[C@H](OC(CC)=O)[C@H](OC(CC)=O)C2)[H])[H])[H]

Molecular Formula

C35H56O7

Molecular Weight

588.81

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Epocholeone

CAS Number	162922-31-8
PubChem CID	87556584
IUPAC Name	[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2R,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-8-oxo-4-propanoyloxy-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] propanoate
Molecular Formula	C35H56O7
Molecular Weight	588.8
XLogP	8.3
Topological Polar Surface Area	91.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Heavy Atom Count	42
Formal Charge	0
Complexity	1020

SMILES

CC[C@H]([C@@H]1[C@H](O1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3COC(=O)[C@@H]5[C@@]4(C[C@H]([C@H](C5)OC(=O)CC)OC(=O)CC)C)C)C(C)C

InChI

InChI=1S/C35H56O7/c1-9-21(19(4)5)32-31(42-32)20(6)23-12-13-24-22-18-39-33(38)26-16-27(40-29(36)10-2)28(41-30(37)11-3)17-35(26,8)25(22)14-15-34(23,24)7/h19-28,31-32H,9-18H2,1-8H3/t20-,21-,22-,23+,24-,25-,26+,27-,28+,31+,32+,34+,35+/m0/s1

InChIKey

FHOXQLTVOMNIOR-QZPAGEHASA-N

Chemical Structure

2D Structure

CAS: 162922-31-8

CID: 87556584

Formula: C35H56O7

MW: 588.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	588.8
XLogP3	8.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	588.40260412
Monoisotopic Mass	588.40260412
Topological Polar Surface Area	91.4 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1020
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
MBS5806835	Epocholeone

Epocholeone

Chemical Information

Alternative Products

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