Venelbin
TL;DR: Venelbin (CAS 76515-02-1) is a chemical compound with molecular formula C67H83N5O27S and molecular weight 1421.50 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(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
Also Known As: Venelbin, (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, Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)-, monomethanesulfonate (salt), mixt. with 2-(3,4-bis(2-hydroxyethoxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-(2-hydroxyethoxy)-4H-1-benzopyran-4-one
| Molecular Formula | C67H83N5O27S |
|---|---|
| Molecular Weight | 1421.50 g/mol |
| LogP | -1.1055 |
| Topological Polar Surface Area | 469.7 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 27 |
| Rotatable Bonds | 19 |
| Exact Mass | 1421.4996 |
| Heavy Atoms | 100 |
| Complexity | 4100.579 |
Chemical Identifiers
| CAS Number | 76515-02-1 |
|---|---|
| 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 |
Product Overview
Venelbin (CAS 76515-02-1), with molecular formula C67H83N5O27S and molecular weight 1421.50 g/mol. IUPAC: (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.
Chemical Property Profile of Venelbin
Property Insights of Venelbin
The XLogP value of -1.1055 indicates that Venelbin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 469.7 Ų indicates high polarity, suggesting Venelbin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Venelbin has 14 hydrogen bond donor(s) and 27 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Venelbin?
The CAS number of Venelbin is 76515-02-1.
What is the molecular formula of Venelbin?
The molecular formula of Venelbin is C67H83N5O27S.
What is the molecular weight of Venelbin?
The molecular weight of Venelbin is 1421.50 g/mol.
Where can I buy Venelbin?
You can request a quote for Venelbin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Venelbin?
Yes, KEHONG BIO provides custom synthesis services for Venelbin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.