Venelbin

CAT: 0013-GTR19241560-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19241560-02Size:50 mg

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Description

Venelbin is a research compound combining dihydroergotamine and troxerutin, used post-intravenous sclerosis. It is applied in vascular pharmacology research to study venotonic and microcirculatory effects in experimental in vivo and in vitro models.

CAS Number

76515-02-1

Smiles

S (C) (=O) (=O) O.O[C@@]12N ([C@@H] (CC3=CC=CC=C3) C (=O) N4[C@]1 (CCC4) [H]) C (=O) [C@@] (NC (=O) [C@@H]5C[C@@]6 (C=7C=8C (C[C@]6 (N (C) C5) [H]) =CNC8C=CC7) [H]) (C) O2.O (C1=C (OC=2C (C1=O) =C (O) C=C (OCCO) C2) C3=CC (OCCO) =C (OCCO) C=C3) [C@@H]4O[C@H] (CO[C@H]5[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O5) [C@@H] (O) [C@H] (O) [C@H]4O

Molecular Formula

C67H83N5O27S

Molecular Weight

1422.46

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Venelbin

drug given after sclerosing of varicose veins; contains dihydroergotamine & troxerutin

CAS Number	76515-02-1
PubChem CID	5492509
IUPAC Name	(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;methanesulfonic acid
Molecular Formula	C67H83N5O27S
Molecular Weight	1422.5
Topological Polar Surface Area	474
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	19
Heavy Atom Count	100
Formal Charge	0
Complexity	2430

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O

InChI

InChI=1S/C33H37N5O5.C33H42O19.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3;1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;14-,21+,23-,24+,26+,27-,28+,29+,32+,33-;/m10./s1

InChIKey

WQMBOBVNKXBISQ-APFPTVFQSA-N

Chemical Structure

2D Structure

CAS: 76515-02-1

CID: 5492509

Formula: C67H83N5O27S

MW: 1422.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1422.5
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	19
Exact Mass	1421.49961356
Monoisotopic Mass	1421.49961356
Topological Polar Surface Area	474 Å²
Heavy Atom Count	100
Formal Charge	0
Complexity	2430
Isotope Atom Count	0
Defined Atom Stereocenter Count	17
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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T202967-01	Venelbin

Venelbin

Chemical Information

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