[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate

C25H34N2O7 — CID 98137935

IUPAC[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)NCc2cccnc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H34N2O7/c1-15-6-7-19-16(2)22(31-23-25(19)18(15)10-11-24(3,32-23)33-34-25)30-21(29)9-8-20(28)27-14-17-5-4-12-26-13-17/h4-5,12-13,15-16,18-19,22-23H,6-11,14H2,1-3H3,(H,27,28)/t15-,16-,18+,19+,22-,23-,24+,25-/m1/s1
InChIKeyRBFGASJFBHLRGG-SAIMLQKYSA-N
MW474.55 g/mol
LogP3.23
Rot. Bonds6

About [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate

[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate (PubChem CID 98137935) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate.

Molecular Properties

Compound Name[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
PubChem CID98137935
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)NCc2cccnc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H34N2O7/c1-15-6-7-19-16(2)22(31-23-25(19)18(15)10-11-24(3,32-23)33-34-25)30-21(29)9-8-20(28)27-14-17-5-4-12-26-13-17/h4-5,12-13,15-16,18-19,22-23H,6-11,14H2,1-3H3,(H,27,28)/t15-,16-,18+,19+,22-,23-,24+,25-/m1/s1
InChIKeyRBFGASJFBHLRGG-SAIMLQKYSA-N
XLogP3.23
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate with MolForge

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Related Compounds

[(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] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
CID 124917887
(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-oxo-4-(2-phenylethylamino)butanoate
CID 4834155
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
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 131665046
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-phenylbutanoate
CID 171352261
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
[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate
CID 95372701
[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(1-phenylethylamino)butanoate
CID 44713105
[(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] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 125113389
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-[[(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
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 160727675

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate?
The IUPAC name of [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate (CID 98137935) is [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate.
What is the SMILES notation for [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate?
The canonical SMILES for [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate is C[C@H]1[C@H](OC(=O)CCC(=O)NCc2cccnc2)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 [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate?
The InChIKey is RBFGASJFBHLRGG-SAIMLQKYSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-15-6-7-19-16(2)22(31-23-25(19)18(15)10-11-24(3,32-23)33-34-25)30-21(29)9-8-20(28)27-14-17-5-4-12-26-13-17/h4-5,12-13,15-16,18-19,22-23H,6-11,14H2,1-3H3,(H,27,28)/t15-,16-,18+,19+,22-,23-,24+,25-/m1/s1.
What are the key properties of [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate?
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate has a molecular weight of 474.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate is sourced from PubChem (CID 98137935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).