[(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate

C30H59NO15P2 — CID 59520905

IUPAC[(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CCNC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C30H59NO15P2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24(33)44-22(19-20-31-23(32)17-4-2)21-43-48(41,42)46-30-27(36)25(34)26(35)29(28(30)37)45-47(38,39)40/h22,25-30,34-37H,3-21H2,1-2H3,(H,31,32)(H,41,42)(H2,38,39,40)/t22-,25+,26?,27?,28-,29-,30?/m1/s1
InChIKeyMDTHGIJYJHXMCB-PRACYIOUSA-N
MW735.74 g/mol
LogP3.12
Rot. Bonds27

About [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate

[(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate (PubChem CID 59520905) has the molecular formula C30H59NO15P2 and a molecular weight of 735.74 g/mol. Its IUPAC name is [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate
PubChem CID59520905
Molecular FormulaC30H59NO15P2
Molecular Weight735.74 g/mol
Exact Mass735.34
IUPAC Name[(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CCNC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C30H59NO15P2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24(33)44-22(19-20-31-23(32)17-4-2)21-43-48(41,42)46-30-27(36)25(34)26(35)29(28(30)37)45-47(38,39)40/h22,25-30,34-37H,3-21H2,1-2H3,(H,31,32)(H,41,42)(H2,38,39,40)/t22-,25+,26?,27?,28-,29-,30?/m1/s1
InChIKeyMDTHGIJYJHXMCB-PRACYIOUSA-N
XLogP3.12
TPSA258.84 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.74
LogP ≤ 53.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate with MolForge

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Related Compounds

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 178202107
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59520722
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate
CID 59521990
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate
CID 59522238
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate
CID 89019937
[(2R)-1-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 129198329

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate (CID 59520905) is [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](CCNC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate?
The InChIKey is MDTHGIJYJHXMCB-PRACYIOUSA-N. The full InChI is InChI=1S/C30H59NO15P2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24(33)44-22(19-20-31-23(32)17-4-2)21-43-48(41,42)46-30-27(36)25(34)26(35)29(28(30)37)45-47(38,39)40/h22,25-30,34-37H,3-21H2,1-2H3,(H,31,32)(H,41,42)(H2,38,39,40)/t22-,25+,26?,27?,28-,29-,30?/m1/s1.
What are the key properties of [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate?
[(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate has a molecular weight of 735.74 g/mol, XLogP of 3.12, 27 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate is sourced from PubChem (CID 59520905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).