10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid

C58H73N5O14S3 — CID 174063102

About 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid

10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid (PubChem CID 174063102) has the molecular formula C58H73N5O14S3 and a molecular weight of 1160.44 g/mol. Its IUPAC name is 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid.

Molecular Properties

• Compound Name: 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid
• PubChem CID: 174063102
• Molecular Formula: C58H73N5O14S3
• Molecular Weight: 1160.44 g/mol
• Exact Mass: 1159.43
• IUPAC Name: 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid
• SMILES: CCC1(C)C2=CC=CC=CC=CC3N(CCCCCC(=O)NCC(=O)NCCCCC(C(=O)O)NC(=O)CCCCCN2c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c21)c1ccc2c(C)cc(S(=O)(=O)O)cc2c1C3(C)CC
• InChI: InChI=1S/C58H73N5O14S3/c1-6-57(4)49-22-13-9-8-10-14-23-50-58(5,7-2)55-44-35-40(79(72,73)74)36-48(80(75,76)77)42(44)27-29-47(55)63(50)32-20-12-16-25-52(65)61-45(56(67)68)21-17-18-30-59-53(66)37-60-51(64)24-15-11-19-31-62(49)46-28-26-41-38(3)33-39(78(69,70)71)34-43(41)54(46)57/h8-10,13-14,22-23,26-29,33-36,45,49H,6-7,11-12,15-21,24-25,30-32,37H2,1-5H3,(H,59,66)(H,60,64)(H,61,65)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)
• InChIKey: IZFOFNWCLBITRZ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 294.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1160.44
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid?

The IUPAC name of 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid (CID 174063102) is 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid.

What is the SMILES notation for 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid?

The canonical SMILES for 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid is CCC1(C)C2=CC=CC=CC=CC3N(CCCCCC(=O)NCC(=O)NCCCCC(C(=O)O)NC(=O)CCCCCN2c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c21)c1ccc2c(C)cc(S(=O)(=O)O)cc2c1C3(C)CC.

What is the InChIKey of 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid?

The InChIKey is IZFOFNWCLBITRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73N5O14S3/c1-6-57(4)49-22-13-9-8-10-14-23-50-58(5,7-2)55-44-35-40(79(72,73)74)36-48(80(75,76)77)42(44)27-29-47(55)63(50)32-20-12-16-25-52(65)61-45(56(67)68)21-17-18-30-59-53(66)37-60-51(64)24-15-11-19-31-62(49)46-28-26-41-38(3)33-39(78(69,70)71)34-43(41)54(46)57/h8-10,13-14,22-23,26-29,33-36,45,49H,6-7,11-12,15-21,24-25,30-32,37H2,1-5H3,(H,59,66)(H,60,64)(H,61,65)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77).

What are the key properties of 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid?

10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid has a molecular weight of 1160.44 g/mol, XLogP of 8.74, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid is sourced from PubChem (CID 174063102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).