Acidihydroergocristine
TL;DR: Acidihydroergocristine (CAS 76189-70-3) is a chemical compound with molecular formula C35H41N5O5 and molecular weight 611.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R,10aR)-N-[(1S,2S,4S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-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
Also Known As: Aci-Dihydroergocristine, Acidihydroergocristine, J1.029.742G, (6Ar,9R,10aR)-N-[(1S,2S,4S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-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 S)-9,10alpha-Dihydro-12 -hydroxy-2 -(1-methylethyl)-5 alpha-benzylergotaman-3 ,6 ,18-trione
| Molecular Formula | C35H41N5O5 |
|---|---|
| Molecular Weight | 611.31 g/mol |
| LogP | 2.7172 |
| Topological Polar Surface Area | 118.21 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 611.3108 |
| Heavy Atoms | 45 |
| Complexity | 1689.7935 |
Chemical Identifiers
| CAS Number | 76189-70-3 |
|---|---|
| SMILES | CC(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 |
Product Overview
Acidihydroergocristine (CAS 76189-70-3), with molecular formula C35H41N5O5 and molecular weight 611.31 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-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.
Chemical Property Profile of Acidihydroergocristine
Property Insights of Acidihydroergocristine
The XLogP value of 2.7172 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acidihydroergocristine. The TPSA of 118.21 Ų falls within the moderate polarity range, balancing permeability and solubility for Acidihydroergocristine. Following Lipinski's Rule of Five, Acidihydroergocristine has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acidihydroergocristine?
The CAS number of Acidihydroergocristine is 76189-70-3.
What is the molecular formula of Acidihydroergocristine?
The molecular formula of Acidihydroergocristine is C35H41N5O5.
What is the molecular weight of Acidihydroergocristine?
The molecular weight of Acidihydroergocristine is 611.31 g/mol.
Where can I buy Acidihydroergocristine?
You can request a quote for Acidihydroergocristine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acidihydroergocristine?
Yes, KEHONG BIO provides custom synthesis services for Acidihydroergocristine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.