[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate

C24H37NO8 — CID 98139303

IUPAC[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)NC[C@@H]2CCCO2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3
InChIInChI=1S/C24H37NO8/c1-14-6-7-18-15(2)21(29-20(27)9-8-19(26)25-13-16-5-4-12-28-16)30-22-24(18)17(14)10-11-23(3,31-22)32-33-24/h14-18,21-22H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16+,17+,18+,21-,22-,23-,24+/m1/s1
InChIKeyFGAZIYTVJQSGPZ-QBLLGDNKSA-N
MW467.56 g/mol
LogP2.81
Rot. Bonds6

About [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate

[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate (PubChem CID 98139303) has the molecular formula C24H37NO8 and a molecular weight of 467.56 g/mol. Its IUPAC name is [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate.

Molecular Properties

Compound Name[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
PubChem CID98139303
Molecular FormulaC24H37NO8
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)NC[C@@H]2CCCO2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3
InChIInChI=1S/C24H37NO8/c1-14-6-7-18-15(2)21(29-20(27)9-8-19(26)25-13-16-5-4-12-28-16)30-22-24(18)17(14)10-11-23(3,31-22)32-33-24/h14-18,21-22H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16+,17+,18+,21-,22-,23-,24+/m1/s1
InChIKeyFGAZIYTVJQSGPZ-QBLLGDNKSA-N
XLogP2.81
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate with MolForge

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Related Compounds

[(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-(oxolan-2-ylmethylamino)butanoate
CID 44713143
[(1S,4S,5R,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-hydroxy-3-[[4-oxo-4-[[(1S,4S,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]butanoyl]amino]propyl]amino]-4-oxobutanoate
CID 71473755
[(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
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-[[(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
sodium 4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
CID 100926051
1-O-[3-[[4-oxo-4-[[(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]oxy]butanoyl]amino]-2-[4-oxo-4-[[(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]oxy]butanoyl]oxypropyl] 4-O-[(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] butanedioate
CID 165090756
[(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] 4-(morpholin-4-ylamino)-4-oxobutanoate
CID 87047383
bis[(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] 4,8-dioxoundecanedioate
CID 122519376
(2R)-3-hydroxy-2-[[4-oxo-4-[[(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]oxy]butanoyl]amino]propanoic acid
CID 95372184
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614
[(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-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 44713119

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate?
The IUPAC name of [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate (CID 98139303) is [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate.
What is the SMILES notation for [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate?
The canonical SMILES for [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate is C[C@H]1[C@H](OC(=O)CCC(=O)NC[C@@H]2CCCO2)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 [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate?
The InChIKey is FGAZIYTVJQSGPZ-QBLLGDNKSA-N. The full InChI is InChI=1S/C24H37NO8/c1-14-6-7-18-15(2)21(29-20(27)9-8-19(26)25-13-16-5-4-12-28-16)30-22-24(18)17(14)10-11-23(3,31-22)32-33-24/h14-18,21-22H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16+,17+,18+,21-,22-,23-,24+/m1/s1.
What are the key properties of [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate?
[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate has a molecular weight of 467.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate is sourced from PubChem (CID 98139303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).