CID 57347690

C21H38Na3O19P3-3 — CID 57347690

IUPAC—
SMILESCCCCCC(=O)OCC(COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@@H](OP(=O)([O-])O)[C@H]1O)OC(=O)CCCCC.[Na].[Na].[Na]
InChIInChI=1S/C21H41O19P3.3Na/c1-3-5-7-9-14(22)35-11-13(37-15(23)10-8-6-4-2)12-36-43(33,34)40-19-16(24)17(25)20(38-41(27,28)29)21(18(19)26)39-42(30,31)32;;;/h13,16-21,24-26H,3-12H2,1-2H3,(H,33,34)(H2,27,28,29)(H2,30,31,32);;;/p-3/t13?,16-,17-,18+,19+,20+,21+;;;/m1.../s1
InChIKeyWYQXPLBRJLCNDF-CYRFFKAXSA-K
MW756.41 g/mol
LogP-2.88
Rot. Bonds20

About CID 57347690

CID 57347690 (PubChem CID 57347690) has the molecular formula C21H38Na3O19P3-3 and a molecular weight of 756.41 g/mol.

Molecular Properties

Compound NameCID 57347690
PubChem CID57347690
Molecular FormulaC21H38Na3O19P3-3
Molecular Weight756.41 g/mol
Exact Mass756.09
IUPAC Name—
SMILESCCCCCC(=O)OCC(COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@@H](OP(=O)([O-])O)[C@H]1O)OC(=O)CCCCC.[Na].[Na].[Na]
InChIInChI=1S/C21H41O19P3.3Na/c1-3-5-7-9-14(22)35-11-13(37-15(23)10-8-6-4-2)12-36-43(33,34)40-19-16(24)17(25)20(38-41(27,28)29)21(18(19)26)39-42(30,31)32;;;/h13,16-21,24-26H,3-12H2,1-2H3,(H,33,34)(H2,27,28,29)(H2,30,31,32);;;/p-3/t13?,16-,17-,18+,19+,20+,21+;;;/m1.../s1
InChIKeyWYQXPLBRJLCNDF-CYRFFKAXSA-K
XLogP-2.88
TPSA311.06 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.41
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

triazanium;[(1S,2S,3S,4R,5R,6S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5-trihydroxy-6-[hydroxy(oxido)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 172641122
[(1R,2S,4S,5S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-bis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 171152387
tetrasodium;[(1R,2S,3S,4S,5S,6S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5-[hydroxy(oxido)phosphinothioyl]oxy-6-[hydroxy(oxido)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 132973775
heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
CID 44605814
[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
CID 86290070
heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
CID 44605986
[(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate
CID 171324835
[(2S)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 46936309
[2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
CID 59423096
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 102207641
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 172878297

Frequently Asked Questions

What is the IUPAC name of CID 57347690?
The IUPAC name of CID 57347690 (CID 57347690) is not available.
What is the SMILES notation for CID 57347690?
The canonical SMILES for CID 57347690 is CCCCCC(=O)OCC(COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@@H](OP(=O)([O-])O)[C@H]1O)OC(=O)CCCCC.[Na].[Na].[Na].
What is the InChIKey of CID 57347690?
The InChIKey is WYQXPLBRJLCNDF-CYRFFKAXSA-K. The full InChI is InChI=1S/C21H41O19P3.3Na/c1-3-5-7-9-14(22)35-11-13(37-15(23)10-8-6-4-2)12-36-43(33,34)40-19-16(24)17(25)20(38-41(27,28)29)21(18(19)26)39-42(30,31)32;;;/h13,16-21,24-26H,3-12H2,1-2H3,(H,33,34)(H2,27,28,29)(H2,30,31,32);;;/p-3/t13?,16-,17-,18+,19+,20+,21+;;;/m1.../s1.
What are the key properties of CID 57347690?
CID 57347690 has a molecular weight of 756.41 g/mol, XLogP of -2.88, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57347690 is sourced from PubChem (CID 57347690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).