N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide

C34H56N2O16 — CID 123818064

IUPACN-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide
SMILESC#CC(=O)CCC(=O)NC1OC(COC)[C@H](O[C@@H]2OC(COC)[C@H](O[C@@H]3OC(C)[C@@H](NC(C)=O)[C@@H](OC)C3OC)[C@@H](OC)C2OC)[C@@H](OC)C1OC
InChIInChI=1S/C34H56N2O16/c1-12-19(38)13-14-22(39)36-32-29(45-9)27(43-7)24(20(49-32)15-40-4)52-34-31(47-11)28(44-8)25(21(50-34)16-41-5)51-33-30(46-10)26(42-6)23(17(2)48-33)35-18(3)37/h1,17,20-21,23-34H,13-16H2,2-11H3,(H,35,37)(H,36,39)/t17?,20?,21?,23-,24+,25+,26-,27-,28-,29?,30?,31?,32?,33+,34+/m1/s1
InChIKeyYLKLQROIDFPWJG-LEDJZEPTSA-N
MW748.82 g/mol
LogP-1.06
Rot. Bonds19

About N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide

N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide (PubChem CID 123818064) has the molecular formula C34H56N2O16 and a molecular weight of 748.82 g/mol. Its IUPAC name is N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide
PubChem CID123818064
Molecular FormulaC34H56N2O16
Molecular Weight748.82 g/mol
Exact Mass748.36
IUPAC NameN-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide
SMILESC#CC(=O)CCC(=O)NC1OC(COC)[C@H](O[C@@H]2OC(COC)[C@H](O[C@@H]3OC(C)[C@@H](NC(C)=O)[C@@H](OC)C3OC)[C@@H](OC)C2OC)[C@@H](OC)C1OC
InChIInChI=1S/C34H56N2O16/c1-12-19(38)13-14-22(39)36-32-29(45-9)27(43-7)24(20(49-32)15-40-4)52-34-31(47-11)28(44-8)25(21(50-34)16-41-5)51-33-30(46-10)26(42-6)23(17(2)48-33)35-18(3)37/h1,17,20-21,23-34H,13-16H2,2-11H3,(H,35,37)(H,36,39)/t17?,20?,21?,23-,24+,25+,26-,27-,28-,29?,30?,31?,32?,33+,34+/m1/s1
InChIKeyYLKLQROIDFPWJG-LEDJZEPTSA-N
XLogP-1.06
TPSA195.26 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.82
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide with MolForge

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Related Compounds

N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide
CID 159435740
2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide
CID 58372995
(2R,3R,4S,5R,6R)-3,5-dimethoxy-2-(methoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 24744907
9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate
CID 123945239
[(2R,3R,4R,5R,6R)-5-acetamido-6-acetyloxy-4-methoxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 102239937
N-[(2S,3R,4R,5S,6R)-2,4-dimethoxy-6-(methoxymethyl)-5-trimethylsilyloxyoxan-3-yl]acetamide
CID 22216013
3,4,5-trimethoxy-2-(methoxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 91701485
2-amino-N-[(4R,5R)-4,5-dimethoxy-6-(methoxymethyl)-2-methyloxan-3-yl]acetamide
CID 58679026
(2S,3R,4R,5R,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 124798414
(2S,3R,4R,5R,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 124798413
methyl (2R,3S,4S,5S,6S)-3,4,5-trimethoxy-6-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 91699153
N-[(2S,3R,4S,5S,6S)-5-hydroxy-2,4-dimethoxy-6-(methoxymethyl)oxan-3-yl]acetamide
CID 11891134

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide?
The IUPAC name of N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide (CID 123818064) is N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide.
What is the SMILES notation for N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide?
The canonical SMILES for N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide is C#CC(=O)CCC(=O)NC1OC(COC)[C@H](O[C@@H]2OC(COC)[C@H](O[C@@H]3OC(C)[C@@H](NC(C)=O)[C@@H](OC)C3OC)[C@@H](OC)C2OC)[C@@H](OC)C1OC.
What is the InChIKey of N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide?
The InChIKey is YLKLQROIDFPWJG-LEDJZEPTSA-N. The full InChI is InChI=1S/C34H56N2O16/c1-12-19(38)13-14-22(39)36-32-29(45-9)27(43-7)24(20(49-32)15-40-4)52-34-31(47-11)28(44-8)25(21(50-34)16-41-5)51-33-30(46-10)26(42-6)23(17(2)48-33)35-18(3)37/h1,17,20-21,23-34H,13-16H2,2-11H3,(H,35,37)(H,36,39)/t17?,20?,21?,23-,24+,25+,26-,27-,28-,29?,30?,31?,32?,33+,34+/m1/s1.
What are the key properties of N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide?
N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide has a molecular weight of 748.82 g/mol, XLogP of -1.06, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide is sourced from PubChem (CID 123818064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).