heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate

C21H35Na7O22P4 — CID 44605814

IUPACheptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
SMILESCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H42O22P4.7Na/c1-3-5-7-9-14(22)37-11-13(39-15(23)10-8-6-4-2)12-38-47(35,36)43-18-16(24)19(40-44(26,27)28)21(42-46(32,33)34)20(17(18)25)41-45(29,30)31;;;;;;;/h13,16-21,24-25H,3-12H2,1-2H3,(H,35,36)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;;/q;7*+1/p-7/t13-,16+,17+,18?,19-,20+,21?;;;;;;;/m1......./s1
InChIKeyNBMMONWDPOSVDU-BXEKCKEPSA-G
MW924.31 g/mol
LogP-25.12
Rot. Bonds22

About heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate

heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate (PubChem CID 44605814) has the molecular formula C21H35Na7O22P4 and a molecular weight of 924.31 g/mol. Its IUPAC name is heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Nameheptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
PubChem CID44605814
Molecular FormulaC21H35Na7O22P4
Molecular Weight924.31 g/mol
Exact Mass923.99
IUPAC Nameheptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
SMILESCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H42O22P4.7Na/c1-3-5-7-9-14(22)37-11-13(39-15(23)10-8-6-4-2)12-38-47(35,36)43-18-16(24)19(40-44(26,27)28)21(42-46(32,33)34)20(17(18)25)41-45(29,30)31;;;;;;;/h13,16-21,24-25H,3-12H2,1-2H3,(H,35,36)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;;/q;7*+1/p-7/t13-,16+,17+,18?,19-,20+,21?;;;;;;;/m1......./s1
InChIKeyNBMMONWDPOSVDU-BXEKCKEPSA-G
XLogP-25.12
TPSA368.91 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.31
LogP ≤ 5-25.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate with MolForge

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Related Compounds

[(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
[(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
CID 57347690
CID 57347690
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
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
[(2S)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 46936309
sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 172878297
[2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
CID 59423096
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
[(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-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250

Frequently Asked Questions

What is the IUPAC name of heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The IUPAC name of heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate (CID 44605814) is heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate is CCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The InChIKey is NBMMONWDPOSVDU-BXEKCKEPSA-G. The full InChI is InChI=1S/C21H42O22P4.7Na/c1-3-5-7-9-14(22)37-11-13(39-15(23)10-8-6-4-2)12-38-47(35,36)43-18-16(24)19(40-44(26,27)28)21(42-46(32,33)34)20(17(18)25)41-45(29,30)31;;;;;;;/h13,16-21,24-25H,3-12H2,1-2H3,(H,35,36)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;;/q;7*+1/p-7/t13-,16+,17+,18?,19-,20+,21?;;;;;;;/m1......./s1.
What are the key properties of heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate has a molecular weight of 924.31 g/mol, XLogP of -25.12, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 44605814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).