[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate

C45H81N4O13P — CID 170630548

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCCCNC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H81N4O13P/c1-34(2)49(35(3)4)63(58-32-26-27-46)57-31-25-21-19-23-29-48-45(54)47-28-22-18-16-14-12-10-9-11-13-15-17-20-24-30-55-44-43(61-39(8)53)42(60-38(7)52)41(59-37(6)51)40(62-44)33-56-36(5)50/h34-35,40-44H,9-26,28-33H2,1-8H3,(H2,47,48,54)/t40-,41-,42+,43-,44-,63?/m1/s1
InChIKeyHXEQJAOSBQWEBC-MMTQRTFNSA-N
MW917.13 g/mol
LogP8.31
Rot. Bonds36

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate (PubChem CID 170630548) has the molecular formula C45H81N4O13P and a molecular weight of 917.13 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate
PubChem CID170630548
Molecular FormulaC45H81N4O13P
Molecular Weight917.13 g/mol
Exact Mass916.55
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCCCNC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H81N4O13P/c1-34(2)49(35(3)4)63(58-32-26-27-46)57-31-25-21-19-23-29-48-45(54)47-28-22-18-16-14-12-10-9-11-13-15-17-20-24-30-55-44-43(61-39(8)53)42(60-38(7)52)41(59-37(6)51)40(62-44)33-56-36(5)50/h34-35,40-44H,9-26,28-33H2,1-8H3,(H2,47,48,54)/t40-,41-,42+,43-,44-,63?/m1/s1
InChIKeyHXEQJAOSBQWEBC-MMTQRTFNSA-N
XLogP8.31
TPSA210.28 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.13
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate
CID 142588185
[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155454634
16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
CID 170630683
[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
CID 58664507
[5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate
CID 174183498
[(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 161092642
6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexanoic acid;[5-acetamido-3-acetyloxy-6-[6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-6-oxohexoxy]-4-methyloxan-2-yl]methyl acetate;[5-acetamido-3-acetyloxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]-4-methyloxan-2-yl]methyl acetate;6-aminohexan-1-ol;6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;ethane
CID 158525872
[(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 159258042
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-2-yl]methyl acetate
CID 11663767
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate (CID 170630548) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCCCNC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate?
The InChIKey is HXEQJAOSBQWEBC-MMTQRTFNSA-N. The full InChI is InChI=1S/C45H81N4O13P/c1-34(2)49(35(3)4)63(58-32-26-27-46)57-31-25-21-19-23-29-48-45(54)47-28-22-18-16-14-12-10-9-11-13-15-17-20-24-30-55-44-43(61-39(8)53)42(60-38(7)52)41(59-37(6)51)40(62-44)33-56-36(5)50/h34-35,40-44H,9-26,28-33H2,1-8H3,(H2,47,48,54)/t40-,41-,42+,43-,44-,63?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate has a molecular weight of 917.13 g/mol, XLogP of 8.31, 36 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 170630548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).