N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide

C43H45F3N4O8 — CID 122231737

IUPACN-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1O[C@H](c2cc([C@H]3C[C@@H](N=[N+]=[N-])[C@H](OCc4ccccc4)[C@@H](C)O3)c(O)c3c(O)c4c(cc23)CCCC4=O)C[C@](C)(NC(=O)C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H45F3N4O8/c1-23-39(55-21-25-11-6-4-7-12-25)31(49-50-47)19-33(57-23)30-18-28(29-17-27-15-10-16-32(51)35(27)38(53)36(29)37(30)52)34-20-42(3,48-41(54)43(44,45)46)40(24(2)58-34)56-22-26-13-8-5-9-14-26/h4-9,11-14,17-18,23-24,31,33-34,39-40,52-53H,10,15-16,19-22H2,1-3H3,(H,48,54)/t23-,24+,31-,33-,34+,39-,40-,42+/m1/s1
InChIKeySPGKVMOITFFEBL-YJFGIPIBSA-N
MW802.85 g/mol
LogP8.76
Rot. Bonds10

About N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 122231737) has the molecular formula C43H45F3N4O8 and a molecular weight of 802.85 g/mol. Its IUPAC name is N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID122231737
Molecular FormulaC43H45F3N4O8
Molecular Weight802.85 g/mol
Exact Mass802.32
IUPAC NameN-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1O[C@H](c2cc([C@H]3C[C@@H](N=[N+]=[N-])[C@H](OCc4ccccc4)[C@@H](C)O3)c(O)c3c(O)c4c(cc23)CCCC4=O)C[C@](C)(NC(=O)C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H45F3N4O8/c1-23-39(55-21-25-11-6-4-7-12-25)31(49-50-47)19-33(57-23)30-18-28(29-17-27-15-10-16-32(51)35(27)38(53)36(29)37(30)52)34-20-42(3,48-41(54)43(44,45)46)40(24(2)58-34)56-22-26-13-8-5-9-14-26/h4-9,11-14,17-18,23-24,31,33-34,39-40,52-53H,10,15-16,19-22H2,1-3H3,(H,48,54)/t23-,24+,31-,33-,34+,39-,40-,42+/m1/s1
InChIKeySPGKVMOITFFEBL-YJFGIPIBSA-N
XLogP8.76
TPSA172.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.85
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide (CID 122231737) is N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide is C[C@@H]1O[C@H](c2cc([C@H]3C[C@@H](N=[N+]=[N-])[C@H](OCc4ccccc4)[C@@H](C)O3)c(O)c3c(O)c4c(cc23)CCCC4=O)C[C@](C)(NC(=O)C(F)(F)F)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SPGKVMOITFFEBL-YJFGIPIBSA-N. The full InChI is InChI=1S/C43H45F3N4O8/c1-23-39(55-21-25-11-6-4-7-12-25)31(49-50-47)19-33(57-23)30-18-28(29-17-27-15-10-16-32(51)35(27)38(53)36(29)37(30)52)34-20-42(3,48-41(54)43(44,45)46)40(24(2)58-34)56-22-26-13-8-5-9-14-26/h4-9,11-14,17-18,23-24,31,33-34,39-40,52-53H,10,15-16,19-22H2,1-3H3,(H,48,54)/t23-,24+,31-,33-,34+,39-,40-,42+/m1/s1.
What are the key properties of N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 802.85 g/mol, XLogP of 8.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122231737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).