trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium

C26H39NO8PS+ — CID 57044122

IUPACtrihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium
SMILESCCCCCCC(NS(=O)(=O)CCCc1ccccc1)C(O)C(OCc1ccccc1)C(=O)[P+](O)(O)O
InChIInChI=1S/C26H39NO8PS/c1-2-3-4-11-18-23(27-37(33,34)19-12-17-21-13-7-5-8-14-21)24(28)25(26(29)36(30,31)32)35-20-22-15-9-6-10-16-22/h5-10,13-16,23-25,27-28,30-32H,2-4,11-12,17-20H2,1H3/q+1
InChIKeyAETCDDKRFGHCOP-UHFFFAOYSA-N
MW556.64 g/mol
LogP3.09
Rot. Bonds18

About trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium

trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium (PubChem CID 57044122) has the molecular formula C26H39NO8PS+ and a molecular weight of 556.64 g/mol. Its IUPAC name is trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium
PubChem CID57044122
Molecular FormulaC26H39NO8PS+
Molecular Weight556.64 g/mol
Exact Mass556.21
IUPAC Nametrihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium
SMILESCCCCCCC(NS(=O)(=O)CCCc1ccccc1)C(O)C(OCc1ccccc1)C(=O)[P+](O)(O)O
InChIInChI=1S/C26H39NO8PS/c1-2-3-4-11-18-23(27-37(33,34)19-12-17-21-13-7-5-8-14-21)24(28)25(26(29)36(30,31)32)35-20-22-15-9-6-10-16-22/h5-10,13-16,23-25,27-28,30-32H,2-4,11-12,17-20H2,1H3/q+1
InChIKeyAETCDDKRFGHCOP-UHFFFAOYSA-N
XLogP3.09
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid
CID 67677785
CID 67676733
CID 67676733
1-phenylmethoxydecan-1-ol
CID 152749890
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide
CID 139902688
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
CID 67677271
CID 67677271
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705

Frequently Asked Questions

What is the IUPAC name of trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium?
The IUPAC name of trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium (CID 57044122) is trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium.
What is the SMILES notation for trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium?
The canonical SMILES for trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium is CCCCCCC(NS(=O)(=O)CCCc1ccccc1)C(O)C(OCc1ccccc1)C(=O)[P+](O)(O)O.
What is the InChIKey of trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium?
The InChIKey is AETCDDKRFGHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO8PS/c1-2-3-4-11-18-23(27-37(33,34)19-12-17-21-13-7-5-8-14-21)24(28)25(26(29)36(30,31)32)35-20-22-15-9-6-10-16-22/h5-10,13-16,23-25,27-28,30-32H,2-4,11-12,17-20H2,1H3/q+1.
What are the key properties of trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium?
trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium has a molecular weight of 556.64 g/mol, XLogP of 3.09, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium is sourced from PubChem (CID 57044122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).