N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide

C25H44NO9P — CID 171343674

IUPACN-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
SMILESCCOP(=O)(CCCN(O)C(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)OCC
InChIInChI=1S/C25H44NO9P/c1-6-30-36(29,31-7-2)16-8-15-26(28)22(27)12-11-21-18(4)20-10-9-17(3)19-13-14-24(5)33-23(32-21)25(19,20)35-34-24/h17-21,23,28H,6-16H2,1-5H3/t17-,18-,19?,20+,21-,23-,24+,25?/m1/s1
InChIKeyHXOKZQNQSZVTEL-ZDCRZEIZSA-N
MW533.60 g/mol
LogP4.89
Rot. Bonds11

About N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide

N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide (PubChem CID 171343674) has the molecular formula C25H44NO9P and a molecular weight of 533.60 g/mol. Its IUPAC name is N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide.

Molecular Properties

Compound NameN-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
PubChem CID171343674
Molecular FormulaC25H44NO9P
Molecular Weight533.60 g/mol
Exact Mass533.28
IUPAC NameN-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
SMILESCCOP(=O)(CCCN(O)C(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)OCC
InChIInChI=1S/C25H44NO9P/c1-6-30-36(29,31-7-2)16-8-15-26(28)22(27)12-11-21-18(4)20-10-9-17(3)19-13-14-24(5)33-23(32-21)25(19,20)35-34-24/h17-21,23,28H,6-16H2,1-5H3/t17-,18-,19?,20+,21-,23-,24+,25?/m1/s1
InChIKeyHXOKZQNQSZVTEL-ZDCRZEIZSA-N
XLogP4.89
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide?
The IUPAC name of N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide (CID 171343674) is N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide.
What is the SMILES notation for N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide?
The canonical SMILES for N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide is CCOP(=O)(CCCN(O)C(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)OCC.
What is the InChIKey of N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide?
The InChIKey is HXOKZQNQSZVTEL-ZDCRZEIZSA-N. The full InChI is InChI=1S/C25H44NO9P/c1-6-30-36(29,31-7-2)16-8-15-26(28)22(27)12-11-21-18(4)20-10-9-17(3)19-13-14-24(5)33-23(32-21)25(19,20)35-34-24/h17-21,23,28H,6-16H2,1-5H3/t17-,18-,19?,20+,21-,23-,24+,25?/m1/s1.
What are the key properties of N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide?
N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide has a molecular weight of 533.60 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-diethoxyphosphorylpropyl)-N-hydroxy-3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide is sourced from PubChem (CID 171343674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).