Calyculin C
TL;DR: Calyculin C (CAS 107537-45-1) is a chemical compound with molecular formula C51H83N4O15P and molecular weight 1022.56 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
Also Known As: Calyculin C, Calyculin, [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate, ((2R,3R,5R,7R,8S,9S)-2-((1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl)-9-((E)-3-(2-((2S,4R)-4-(((2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl)amino)pentan-2-yl)-1,3-oxazol-4-yl)prop-2-enyl)-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro(4.5)decan-3-yl) dihydrogen phosphate, [(2R,3R,5R,7R,8S,9S)-3-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-1,1,8-trimethyl-4,10-dioxaspiro[4.5]decan-2-yl] dihydrogen phosphate
| Molecular Formula | C51H83N4O15P |
|---|---|
| Molecular Weight | 1022.56 g/mol |
| LogP | 5.07748 |
| Topological Polar Surface Area | 286.99 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 26 |
| Exact Mass | 1022.55927 |
| Heavy Atoms | 71 |
| Complexity | 2110.794 |
Chemical Identifiers
| CAS Number | 107537-45-1 |
|---|---|
| SMILES | C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)C[C@@H](C)NC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O |
Product Overview
Calyculin C (CAS 107537-45-1), with molecular formula C51H83N4O15P and molecular weight 1022.56 g/mol. IUPAC: [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate.
Chemical Property Profile of Calyculin C
Property Insights of Calyculin C
The XLogP value of 5.07748 indicates that Calyculin C is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 286.99 Ų indicates high polarity, suggesting Calyculin C may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Calyculin C has 8 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Calyculin C?
The CAS number of Calyculin C is 107537-45-1.
What is the molecular formula of Calyculin C?
The molecular formula of Calyculin C is C51H83N4O15P.
What is the molecular weight of Calyculin C?
The molecular weight of Calyculin C is 1022.56 g/mol.
Where can I buy Calyculin C?
You can request a quote for Calyculin C directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Calyculin C?
Yes, KEHONG BIO provides custom synthesis services for Calyculin C and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.