NCI60_004185
TL;DR: NCI60_004185 (CAS 37710-13-7) is a chemical compound with molecular formula C34H48O9 and molecular weight 600.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Also Known As: NCI60_004185, (3E,6R)-6-[(1R,2R,3aS,3bS,8S,9aR,9bR,11aR)-2-(acetyloxy)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1H,2H,3H,3bH,4H,8H,9H,9aH,11H-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate, [(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
| Molecular Formula | C34H48O9 |
|---|---|
| Molecular Weight | 600.33 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 600.32983 |
| Heavy Atoms | 43 |
| Complexity | 1320.0 |
Chemical Identifiers
| CAS Number | 37710-13-7 |
|---|---|
| SMILES | CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1[C@](C)(C(=O)C=CC(C)(C)OC(=O)C)O)C)C)C[C@@H](C(=O)C4(C)C)O)C |
| InChIKey | VDSNEQABQQKTRF-WXVDMBDOSA-N |
Product Overview
NCI60_004185 (CAS 37710-13-7), with molecular formula C34H48O9 and molecular weight 600.33 g/mol. IUPAC: [(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
Chemical Property Profile of NCI60_004185
Property Insights of NCI60_004185
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for NCI60_004185. The TPSA of 144.0 Ų indicates high polarity, suggesting NCI60_004185 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, NCI60_004185 has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NCI60_004185?
The CAS number of NCI60_004185 is 37710-13-7.
What is the molecular formula of NCI60_004185?
The molecular formula of NCI60_004185 is C34H48O9.
What is the molecular weight of NCI60_004185?
The molecular weight of NCI60_004185 is 600.33 g/mol.
Where can I buy NCI60_004185?
You can request a quote for NCI60_004185 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_004185?
Yes, KEHONG BIO provides custom synthesis services for NCI60_004185 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.