花萼素A
TL;DR: 花萼素A (CAS 101932-71-2) is a chemical compound with molecular formula C50H81N4O15P and molecular weight 1008.54 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
花萼素A
[2-(14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-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 A, hemicalyculin A, Calyculin B, (-)-calyculin A, [(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)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-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
| Molecular Formula | C50H81N4O15P |
|---|---|
| Molecular Weight | 1008.54 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 287.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 26 |
| Exact Mass | 1008.5436 |
| Heavy Atoms | 70 |
| Complexity | 1930.0 |
Chemical Identifiers
| CAS Number | 101932-71-2 |
|---|---|
| SMILES | CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O |
| InChIKey | FKAWLXNLHHIHLA-UHFFFAOYSA-N |
Product Overview
花萼素A (CAS 101932-71-2), with molecular formula C50H81N4O15P and molecular weight 1008.54 g/mol. IUPAC: [2-(14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-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 花萼素A
Property Insights of 花萼素A
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 花萼素A. The TPSA of 287.0 Ų indicates high polarity, suggesting 花萼素A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 花萼素A has 8 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 花萼素A?
The CAS number of 花萼素A is 101932-71-2.
What is the molecular formula of 花萼素A?
The molecular formula of 花萼素A is C50H81N4O15P.
What is the molecular weight of 花萼素A?
The molecular weight of 花萼素A is 1008.54 g/mol.
Where can I buy 花萼素A?
You can request a quote for 花萼素A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 花萼素A?
Yes, KEHONG BIO provides custom synthesis services for 花萼素A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.