3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid

C41H42N4O11S — CID 102132450

IUPAC3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid
SMILESC=CCOC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)Cc2cc(C(=O)O)cc(c2OC)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C41H42N4O11S/c1-3-22-55-40(48)42-18-10-20-43(41(49)56-27-35-33-14-6-4-12-31(33)32-13-5-7-15-34(32)35)25-29-23-28(39(46)47)24-30(38(29)54-2)26-44(21-11-19-42)57(52,53)37-17-9-8-16-36(37)45(50)51/h3-9,12-17,23-24,35H,1,10-11,18-22,25-27H2,2H3,(H,46,47)
InChIKeyVRWLNNBTICBJHH-UHFFFAOYSA-N
MW798.87 g/mol
LogP6.66
Rot. Bonds9

About 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid

3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid (PubChem CID 102132450) has the molecular formula C41H42N4O11S and a molecular weight of 798.87 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid
PubChem CID102132450
Molecular FormulaC41H42N4O11S
Molecular Weight798.87 g/mol
Exact Mass798.26
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid
SMILESC=CCOC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)Cc2cc(C(=O)O)cc(c2OC)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C41H42N4O11S/c1-3-22-55-40(48)42-18-10-20-43(41(49)56-27-35-33-14-6-4-12-31(33)32-13-5-7-15-34(32)35)25-29-23-28(39(46)47)24-30(38(29)54-2)26-44(21-11-19-42)57(52,53)37-17-9-8-16-36(37)45(50)51/h3-9,12-17,23-24,35H,1,10-11,18-22,25-27H2,2H3,(H,46,47)
InChIKeyVRWLNNBTICBJHH-UHFFFAOYSA-N
XLogP6.66
TPSA186.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.87
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid (CID 102132450) is 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid is C=CCOC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)Cc2cc(C(=O)O)cc(c2OC)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid?
The InChIKey is VRWLNNBTICBJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O11S/c1-3-22-55-40(48)42-18-10-20-43(41(49)56-27-35-33-14-6-4-12-31(33)32-13-5-7-15-34(32)35)25-29-23-28(39(46)47)24-30(38(29)54-2)26-44(21-11-19-42)57(52,53)37-17-9-8-16-36(37)45(50)51/h3-9,12-17,23-24,35H,1,10-11,18-22,25-27H2,2H3,(H,46,47).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid?
3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid has a molecular weight of 798.87 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonyl)-17-methoxy-11-(2-nitrophenyl)sulfonyl-7-prop-2-enoxycarbonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxylic acid is sourced from PubChem (CID 102132450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).