Aldecalmycin
TL;DR: Aldecalmycin (CAS 139953-58-5) is a chemical compound with molecular formula C33H54O9 and molecular weight 594.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(1R,2S,4aR,6S,8R,8aS)-2-[(E,2S,3R,4S)-4-hydroxy-3,5-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal
Also Known As: Aldecalmycin, 3-[(1R,2S,4aR,6S,8R,8aS)-2-[(E,2S,3R,4S)-4-hydroxy-3,5-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal, 1-Naphthalenepropanal, 1,2,4a,5,6,7,8,8a-octahydro-2-(2-(hexopyranosyloxy)-4-hydroxy-3,5-dimethyl-5-octenyl)-beta-oxo-1,3,6,8-tetramethyl-, 3-((1R,2S,4aR,6S,8R,8aS)-2-((E,2S,3R,4S)-4-hydroxy-3,5-dimethyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoct-5-enyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-oxopropanal, 3-[2-[(E)-4-hydroxy-3,5-dimethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal
| Molecular Formula | C33H54O9 |
|---|---|
| Molecular Weight | 594.38 g/mol |
| LogP | 2.9538 |
| Topological Polar Surface Area | 153.75 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 12 |
| Exact Mass | 594.3768 |
| Heavy Atoms | 42 |
| Complexity | 992.00574 |
Chemical Identifiers
| CAS Number | 139953-58-5 |
|---|---|
| SMILES | CC/C=C(\C)/[C@H]([C@@H](C)[C@H](C[C@H]1C(=C[C@H]2C[C@H](C[C@H]([C@@H]2[C@@]1(C)C(=O)CC=O)C)C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
Product Overview
Aldecalmycin (CAS 139953-58-5), with molecular formula C33H54O9 and molecular weight 594.38 g/mol. IUPAC: 3-[(1R,2S,4aR,6S,8R,8aS)-2-[(E,2S,3R,4S)-4-hydroxy-3,5-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal.
Chemical Property Profile of Aldecalmycin
Property Insights of Aldecalmycin
The XLogP value of 2.9538 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Aldecalmycin. The TPSA of 153.75 Ų indicates high polarity, suggesting Aldecalmycin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aldecalmycin has 5 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 Aldecalmycin?
The CAS number of Aldecalmycin is 139953-58-5.
What is the molecular formula of Aldecalmycin?
The molecular formula of Aldecalmycin is C33H54O9.
What is the molecular weight of Aldecalmycin?
The molecular weight of Aldecalmycin is 594.38 g/mol.
Where can I buy Aldecalmycin?
You can request a quote for Aldecalmycin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aldecalmycin?
Yes, KEHONG BIO provides custom synthesis services for Aldecalmycin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.