3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid

C46H48O13S2 — CID 129103126

IUPAC3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid
SMILESO=C(OCC12CC3CC(CC(O)(C3)C1)C2)c1cc(S(=O)(=O)O)c2ccc(OC34CC5CC(O)(CC(COC(=O)c6cc(-c7ccccc7)cc(S(=O)(=O)O)c6)(C5)C3)C4)cc2c1
InChIInChI=1S/C46H48O13S2/c47-40(34-9-32(31-4-2-1-3-5-31)12-37(13-34)60(51,52)53)58-27-43-17-30-20-45(50,23-43)25-46(21-30,24-43)59-36-6-7-38-33(11-36)10-35(14-39(38)61(54,55)56)41(48)57-26-42-15-28-8-29(16-42)19-44(49,18-28)22-42/h1-7,9-14,28-30,49-50H,8,15-27H2,(H,51,52,53)(H,54,55,56)
InChIKeyAGSHRIYPPGLSBU-UHFFFAOYSA-N
MW873.01 g/mol
LogP7.18
Rot. Bonds11

About 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid

3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid (PubChem CID 129103126) has the molecular formula C46H48O13S2 and a molecular weight of 873.01 g/mol. Its IUPAC name is 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid
PubChem CID129103126
Molecular FormulaC46H48O13S2
Molecular Weight873.01 g/mol
Exact Mass872.25
IUPAC Name3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid
SMILESO=C(OCC12CC3CC(CC(O)(C3)C1)C2)c1cc(S(=O)(=O)O)c2ccc(OC34CC5CC(O)(CC(COC(=O)c6cc(-c7ccccc7)cc(S(=O)(=O)O)c6)(C5)C3)C4)cc2c1
InChIInChI=1S/C46H48O13S2/c47-40(34-9-32(31-4-2-1-3-5-31)12-37(13-34)60(51,52)53)58-27-43-17-30-20-45(50,23-43)25-46(21-30,24-43)59-36-6-7-38-33(11-36)10-35(14-39(38)61(54,55)56)41(48)57-26-42-15-28-8-29(16-42)19-44(49,18-28)22-42/h1-7,9-14,28-30,49-50H,8,15-27H2,(H,51,52,53)(H,54,55,56)
InChIKeyAGSHRIYPPGLSBU-UHFFFAOYSA-N
XLogP7.18
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.01
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid?
The IUPAC name of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid (CID 129103126) is 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid is O=C(OCC12CC3CC(CC(O)(C3)C1)C2)c1cc(S(=O)(=O)O)c2ccc(OC34CC5CC(O)(CC(COC(=O)c6cc(-c7ccccc7)cc(S(=O)(=O)O)c6)(C5)C3)C4)cc2c1.
What is the InChIKey of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid?
The InChIKey is AGSHRIYPPGLSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48O13S2/c47-40(34-9-32(31-4-2-1-3-5-31)12-37(13-34)60(51,52)53)58-27-43-17-30-20-45(50,23-43)25-46(21-30,24-43)59-36-6-7-38-33(11-36)10-35(14-39(38)61(54,55)56)41(48)57-26-42-15-28-8-29(16-42)19-44(49,18-28)22-42/h1-7,9-14,28-30,49-50H,8,15-27H2,(H,51,52,53)(H,54,55,56).
What are the key properties of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid?
3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid has a molecular weight of 873.01 g/mol, XLogP of 7.18, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid is sourced from PubChem (CID 129103126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).