[2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid

C42H30N2O14S3 — CID 88908404

IUPAC[2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3cccc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4cccc(C)c4)C6=O)c3)c(S(=O)(=O)OC)c2)cc1CS(=O)(=O)O
InChIInChI=1S/C42H30N2O14S3/c1-23-6-4-7-25(18-23)43-39(45)30-12-14-32-38-33(15-13-31(37(30)38)40(43)46)42(48)44(41(32)47)26-8-5-9-27(20-26)58-35-17-11-29(21-36(35)61(54,55)57-3)60(52,53)28-10-16-34(56-2)24(19-28)22-59(49,50)51/h4-21H,22H2,1-3H3,(H,49,50,51)
InChIKeyPQRZPNUSDAYGTB-UHFFFAOYSA-N
MW882.90 g/mol
LogP6.11
Rot. Bonds11

About [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid

[2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid (PubChem CID 88908404) has the molecular formula C42H30N2O14S3 and a molecular weight of 882.90 g/mol. Its IUPAC name is [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid
PubChem CID88908404
Molecular FormulaC42H30N2O14S3
Molecular Weight882.90 g/mol
Exact Mass882.09
IUPAC Name[2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3cccc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4cccc(C)c4)C6=O)c3)c(S(=O)(=O)OC)c2)cc1CS(=O)(=O)O
InChIInChI=1S/C42H30N2O14S3/c1-23-6-4-7-25(18-23)43-39(45)30-12-14-32-38-33(15-13-31(37(30)38)40(43)46)42(48)44(41(32)47)26-8-5-9-27(20-26)58-35-17-11-29(21-36(35)61(54,55)57-3)60(52,53)28-10-16-34(56-2)24(19-28)22-59(49,50)51/h4-21H,22H2,1-3H3,(H,49,50,51)
InChIKeyPQRZPNUSDAYGTB-UHFFFAOYSA-N
XLogP6.11
TPSA225.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid?
The IUPAC name of [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid (CID 88908404) is [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid.
What is the SMILES notation for [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid?
The canonical SMILES for [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid is COc1ccc(S(=O)(=O)c2ccc(Oc3cccc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4cccc(C)c4)C6=O)c3)c(S(=O)(=O)OC)c2)cc1CS(=O)(=O)O.
What is the InChIKey of [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid?
The InChIKey is PQRZPNUSDAYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2O14S3/c1-23-6-4-7-25(18-23)43-39(45)30-12-14-32-38-33(15-13-31(37(30)38)40(43)46)42(48)44(41(32)47)26-8-5-9-27(20-26)58-35-17-11-29(21-36(35)61(54,55)57-3)60(52,53)28-10-16-34(56-2)24(19-28)22-59(49,50)51/h4-21H,22H2,1-3H3,(H,49,50,51).
What are the key properties of [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid?
[2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid has a molecular weight of 882.90 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-methoxysulfonyl-4-[3-[13-(3-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]methanesulfonic acid is sourced from PubChem (CID 88908404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).