2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

C55H63ClN6O15S2 — CID 155381397

About 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (PubChem CID 155381397) has the molecular formula C55H63ClN6O15S2 and a molecular weight of 1147.72 g/mol. Its IUPAC name is 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
• PubChem CID: 155381397
• Molecular Formula: C55H63ClN6O15S2
• Molecular Weight: 1147.72 g/mol
• Exact Mass: 1146.35
• IUPAC Name: 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1C)C1(C)OC1CC1CC(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C55H63ClN6O15S2/c1-31-12-11-13-41(73-6)39-27-37(75-54(69)58-39)28-46-55(4,77-46)45(29-50(66)61(5)40-24-34(22-31)25-42(74-7)52(40)56)76-51(67)30-78-43-18-15-35(23-32(43)2)33(3)59-60-53(68)38-17-16-36(26-44(38)79(70,71)72)57-47(63)14-9-8-10-21-62-48(64)19-20-49(62)65/h11-13,15-20,23-26,37,39,41,45-46H,8-10,14,21-22,27-30H2,1-7H3,(H,57,63)(H,58,69)(H,60,68)(H,70,71,72)/b13-11+,31-12+,59-33+/t37?,39?,41-,45+,46?,55?/m1/s1
• InChIKey: OTIMPTAEQORKIT-CPRXWQDGSA-N
• XLogP: 7.03
• TPSA: 278.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.72
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The IUPAC name of 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (CID 155381397) is 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

What is the SMILES notation for 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The canonical SMILES for 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1C)C1(C)OC1CC1CC(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The InChIKey is OTIMPTAEQORKIT-CPRXWQDGSA-N. The full InChI is InChI=1S/C55H63ClN6O15S2/c1-31-12-11-13-41(73-6)39-27-37(75-54(69)58-39)28-46-55(4,77-46)45(29-50(66)61(5)40-24-34(22-31)25-42(74-7)52(40)56)76-51(67)30-78-43-18-15-35(23-32(43)2)33(3)59-60-53(68)38-17-16-36(26-44(38)79(70,71)72)57-47(63)14-9-8-10-21-62-48(64)19-20-49(62)65/h11-13,15-20,23-26,37,39,41,45-46H,8-10,14,21-22,27-30H2,1-7H3,(H,57,63)(H,58,69)(H,60,68)(H,70,71,72)/b13-11+,31-12+,59-33+/t37?,39?,41-,45+,46?,55?/m1/s1.

What are the key properties of 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid has a molecular weight of 1147.72 g/mol, XLogP of 7.03, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-1-[4-[2-[[(6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is sourced from PubChem (CID 155381397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).