4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid

C23H35NO9 — CID 100855823

IUPAC4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
SMILESC[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3
InChIInChI=1S/C23H35NO9/c1-13-6-7-16-14(2)20(29-19(28)9-8-17(25)24-12-4-5-18(26)27)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,20-21H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14+,15+,16-,20-,21+,22-,23-/m1/s1
InChIKeyUFYPJMIBQJQHGU-LPRAUIJXSA-N
MW469.53 g/mol
LogP2.50
Rot. Bonds8

About 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid

4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid (PubChem CID 100855823) has the molecular formula C23H35NO9 and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
PubChem CID100855823
Molecular FormulaC23H35NO9
Molecular Weight469.53 g/mol
Exact Mass469.23
IUPAC Name4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
SMILESC[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3
InChIInChI=1S/C23H35NO9/c1-13-6-7-16-14(2)20(29-19(28)9-8-17(25)24-12-4-5-18(26)27)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,20-21H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14+,15+,16-,20-,21+,22-,23-/m1/s1
InChIKeyUFYPJMIBQJQHGU-LPRAUIJXSA-N
XLogP2.50
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid with MolForge

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Related Compounds

6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid
CID 126505471
6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid
CID 11112405
4-oxo-4-[[(13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 146160078
4-oxo-4-[[(5R,9R,10R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 118070375
4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 59111513
4-oxo-4-[[(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 163050713
4-oxo-4-[[(1S,5R,9R,10S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 11520210
(2S)-3-methyl-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]butanoic acid
CID 98452026
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
(2S)-4-methyl-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]pentanoic acid
CID 98122552
(2S,3S)-3-methyl-2-[4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]pentanoic acid
CID 124870510
(2S,3R)-3-methyl-2-[4-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]pentanoic acid
CID 98124091

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid (CID 100855823) is 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid is C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3.
What is the InChIKey of 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid?
The InChIKey is UFYPJMIBQJQHGU-LPRAUIJXSA-N. The full InChI is InChI=1S/C23H35NO9/c1-13-6-7-16-14(2)20(29-19(28)9-8-17(25)24-12-4-5-18(26)27)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,20-21H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14+,15+,16-,20-,21+,22-,23-/m1/s1.
What are the key properties of 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid?
4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid has a molecular weight of 469.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid is sourced from PubChem (CID 100855823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).