CID 87701065

C29H38AsO8 — CID 87701065

IUPAC—
SMILESCCCC(COCCOCCOCCOCCC(=O)O)[As]C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H38AsO8/c1-2-7-22(20-37-19-18-36-17-16-35-15-14-34-13-12-28(31)32)30-29(33)38-21-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27/h3-6,8-11,22,27H,2,7,12-21H2,1H3,(H,31,32)
InChIKeyONDPXEJMOQTPMG-UHFFFAOYSA-N
MW589.54 g/mol
LogP4.77
Rot. Bonds20

About CID 87701065

CID 87701065 (PubChem CID 87701065) has the molecular formula C29H38AsO8 and a molecular weight of 589.54 g/mol.

Molecular Properties

Compound NameCID 87701065
PubChem CID87701065
Molecular FormulaC29H38AsO8
Molecular Weight589.54 g/mol
Exact Mass589.18
IUPAC Name—
SMILESCCCC(COCCOCCOCCOCCC(=O)O)[As]C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H38AsO8/c1-2-7-22(20-37-19-18-36-17-16-35-15-14-34-13-12-28(31)32)30-29(33)38-21-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27/h3-6,8-11,22,27H,2,7,12-21H2,1H3,(H,31,32)
InChIKeyONDPXEJMOQTPMG-UHFFFAOYSA-N
XLogP4.77
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175828147
3-[2-[2-[[2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 170354249
3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 170354243
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid
CID 54036337
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
CID 174211125
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
(6R)-6-amino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 96559700
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 172529557

Frequently Asked Questions

What is the IUPAC name of CID 87701065?
The IUPAC name of CID 87701065 (CID 87701065) is not available.
What is the SMILES notation for CID 87701065?
The canonical SMILES for CID 87701065 is CCCC(COCCOCCOCCOCCC(=O)O)[As]C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of CID 87701065?
The InChIKey is ONDPXEJMOQTPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38AsO8/c1-2-7-22(20-37-19-18-36-17-16-35-15-14-34-13-12-28(31)32)30-29(33)38-21-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27/h3-6,8-11,22,27H,2,7,12-21H2,1H3,(H,31,32).
What are the key properties of CID 87701065?
CID 87701065 has a molecular weight of 589.54 g/mol, XLogP of 4.77, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87701065 is sourced from PubChem (CID 87701065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).