11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid

C86H86Cl4N2O18 — CID 157147505

IUPAC11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid
SMILESO=C(CCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)CCCc1ccc(C(CCCl)CCCl)cc1.O=C(CCCCCC(NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)CCCc1ccc(C(CCCl)CCCl)cc1
InChIInChI=1S/2C43H43Cl2NO9/c44-21-19-28(20-22-45)27-11-9-26(10-12-27)5-4-7-30(47)6-2-1-3-8-37(41(51)52)46-40(50)29-13-16-34-33(23-29)42(53)55-43(34)35-17-14-31(48)24-38(35)54-39-25-32(49)15-18-36(39)43;44-21-19-28(20-22-45)27-11-9-26(10-12-27)5-4-7-30(47)6-2-1-3-8-37(41(51)52)46-40(50)29-13-16-33-36(23-29)43(55-42(33)53)34-17-14-31(48)24-38(34)54-39-25-32(49)15-18-35(39)43/h2*9-18,23-25,28,37,48-49H,1-8,19-22H2,(H,46,50)(H,51,52)
InChIKeyAKWIGMRLRQKDDL-UHFFFAOYSA-N
MW1577.44 g/mol
LogP17.47
Rot. Bonds36

About 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid

11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid (PubChem CID 157147505) has the molecular formula C86H86Cl4N2O18 and a molecular weight of 1577.44 g/mol. Its IUPAC name is 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid.

Molecular Properties

Compound Name11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid
PubChem CID157147505
Molecular FormulaC86H86Cl4N2O18
Molecular Weight1577.44 g/mol
Exact Mass1574.46
IUPAC Name11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid
SMILESO=C(CCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)CCCc1ccc(C(CCCl)CCCl)cc1.O=C(CCCCCC(NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)CCCc1ccc(C(CCCl)CCCl)cc1
InChIInChI=1S/2C43H43Cl2NO9/c44-21-19-28(20-22-45)27-11-9-26(10-12-27)5-4-7-30(47)6-2-1-3-8-37(41(51)52)46-40(50)29-13-16-34-33(23-29)42(53)55-43(34)35-17-14-31(48)24-38(35)54-39-25-32(49)15-18-36(39)43;44-21-19-28(20-22-45)27-11-9-26(10-12-27)5-4-7-30(47)6-2-1-3-8-37(41(51)52)46-40(50)29-13-16-33-36(23-29)43(55-42(33)53)34-17-14-31(48)24-38(34)54-39-25-32(49)15-18-35(39)43/h2*9-18,23-25,28,37,48-49H,1-8,19-22H2,(H,46,50)(H,51,52)
InChIKeyAKWIGMRLRQKDDL-UHFFFAOYSA-N
XLogP17.47
TPSA318.92 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001577.44
LogP ≤ 517.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid with MolForge

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Related Compounds

(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid
CID 176938151
3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 154578233
N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide
CID 88883607
N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 102365656
2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid
CID 158191606
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
CID 70191033
5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 131715159
N-[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 177476486

Frequently Asked Questions

What is the IUPAC name of 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid?
The IUPAC name of 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid (CID 157147505) is 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid.
What is the SMILES notation for 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid?
The canonical SMILES for 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid is O=C(CCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)CCCc1ccc(C(CCCl)CCCl)cc1.O=C(CCCCCC(NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)CCCc1ccc(C(CCCl)CCCl)cc1.
What is the InChIKey of 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid?
The InChIKey is AKWIGMRLRQKDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H43Cl2NO9/c44-21-19-28(20-22-45)27-11-9-26(10-12-27)5-4-7-30(47)6-2-1-3-8-37(41(51)52)46-40(50)29-13-16-34-33(23-29)42(53)55-43(34)35-17-14-31(48)24-38(35)54-39-25-32(49)15-18-36(39)43;44-21-19-28(20-22-45)27-11-9-26(10-12-27)5-4-7-30(47)6-2-1-3-8-37(41(51)52)46-40(50)29-13-16-33-36(23-29)43(55-42(33)53)34-17-14-31(48)24-38(34)54-39-25-32(49)15-18-35(39)43/h2*9-18,23-25,28,37,48-49H,1-8,19-22H2,(H,46,50)(H,51,52).
What are the key properties of 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid?
11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid has a molecular weight of 1577.44 g/mol, XLogP of 17.47, 36 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid is sourced from PubChem (CID 157147505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).