2-epi-Cucurbitacin B

CAT: 0931-TN7599-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TN7599-01Size:10 mg

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CAS Number

59015-72-4

Bioactivity

2-epi-Cucurbitacin B, a natural product, is derived from Ecballium elaterium L. XVI. [1].

Smiles

C[C@]12[C@@](C)([C@@]([C@@](C(/C=C/C(OC(C)=O)(C)C)=O)(C)O)([C@H](O)C1)[H])CC(=O)[C@]3(C)[C@]2(CC=C4[C@]3(C[C@@H](O)C(=O)C4(C)C)[H])[H]

Molecular Formula

C32H46O8

Molecular Weight

558.7

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

2-Epicucurbitacin B

CAS Number	59015-72-4
PubChem CID	101596930
IUPAC Name	[(E,6R)-6-[(2R,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Molecular Formula	C32H46O8
Molecular Weight	558.7
XLogP	2.6
Topological Polar Surface Area	138
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	40
Formal Charge	0
Complexity	1210

SMILES

CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H](C(=O)C4(C)C)O)C)C)C)O)O

InChI

InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,29+,30-,31+,32+/m1/s1

InChIKey

IXQKXEUSCPEQRD-PBMNGLKCSA-N

Chemical Structure

2D Structure

CAS: 59015-72-4

CID: 101596930

Formula: C32H46O8

MW: 558.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	558.7
XLogP3	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	558.31926842
Monoisotopic Mass	558.31926842
Topological Polar Surface Area	138 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TN1533	Cucurbitacin A
T125099-01	Cucurbitacin I 2-glucoside
TN5972	3-epi-Isocucurbitacin B
TN5990	Cucurbitacin V
TQ0196-01	Cucurbitacin I
TN7265-01	16-epi Latrunculin B
T3S1471-01	Cucurbitacin IIA

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Catalog	Name
GTR19233754-01	2-epi-Cucurbitacin B
RM-C212001-01	Cucurbitacin A
N2201-20	Cucurbitacin Ⅱa
BUP22961-01	Cucurbitacin I 2-glucoside
N2791-20	Cucurbitacin E
ZDA53082-01	Cucurbitacin Q1
371322	Cucurbitacin A discontinued
445161-01	Cucurbitacin D
HY-N1405-01	Cucurbitacin I
AB0583	Cucurbitacin C

2-epi-Cucurbitacin B

Chemical Information

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