CLL1_008712
TL;DR: CLL1_008712 (CAS 5213-81-0) is a chemical compound with molecular formula C54H59N3O14 and molecular weight 973.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
Also Known As: CLL1_008712, 4-Nitrophenyl [(2H-1,3-benzodioxol-5-yl)methyl]{10-(3-formylphenoxy)-1,2-bis(4-hydroxybutyl)-4-{[(oxan-2-yl)oxy]imino}-6a-[(prop-2-en-1-yl)oxy]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}carbamate
| Molecular Formula | C54H59N3O14 |
|---|---|
| Molecular Weight | 973.40 g/mol |
| LogP | 9.7897 |
| Topological Polar Surface Area | 207.18 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 21 |
| Exact Mass | 973.3997 |
| Heavy Atoms | 71 |
| Complexity | 2613.932 |
Chemical Identifiers
| CAS Number | 5213-81-0 |
|---|---|
| SMILES | C=CCOC12C(CC(=NOC3CCCCO3)C4=CC(C(C(C41)C5=C(O2)C=CC(=C5)OC6=CC=CC(=C6)C=O)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)OC9=CC=C(C=C9)[N+](=O)[O-] |
Product Overview
CLL1_008712 (CAS 5213-81-0), with molecular formula C54H59N3O14 and molecular weight 973.40 g/mol. IUPAC: (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.
Chemical Property Profile of CLL1_008712
Property Insights of CLL1_008712
The XLogP value of 9.7897 indicates that CLL1_008712 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 207.18 Ų indicates high polarity, suggesting CLL1_008712 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, CLL1_008712 has 2 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of CLL1_008712?
The CAS number of CLL1_008712 is 5213-81-0.
What is the molecular formula of CLL1_008712?
The molecular formula of CLL1_008712 is C54H59N3O14.
What is the molecular weight of CLL1_008712?
The molecular weight of CLL1_008712 is 973.40 g/mol.
Where can I buy CLL1_008712?
You can request a quote for CLL1_008712 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CLL1_008712?
Yes, KEHONG BIO provides custom synthesis services for CLL1_008712 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.