(2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid

C60H69ClN6O20S — CID 157243905

About (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid

(2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid (PubChem CID 157243905) has the molecular formula C60H69ClN6O20S and a molecular weight of 1261.75 g/mol. Its IUPAC name is (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid
• PubChem CID: 157243905
• Molecular Formula: C60H69ClN6O20S
• Molecular Weight: 1261.75 g/mol
• Exact Mass: 1260.40
• IUPAC Name: (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid
• SMILES: C/C1=C\C=C\[C@@H](CO)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H](OC(=O)COc2ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3[N+](=O)[O-])cc2)CC(=O)N(C)c2cc(cc(CO)c2Cl)C1
• InChI: InChI=1S/C60H69ClN6O20S/c1-34-10-9-11-41(31-69)60(78)28-49(85-58(77)64-60)35(2)57-59(4,87-57)50(27-54(75)65(5)46-25-38(22-34)23-40(30-68)56(46)61)86-55(76)32-84-42-16-14-39(15-17-42)36(3)62-29-48(71)43-18-13-37(24-45(43)67(79)80)26-47(70)44(33-88(81,82)83)63-51(72)12-7-6-8-21-66-52(73)19-20-53(66)74/h9-11,13-20,23-25,35,41,44,49-50,57,68-69,78H,6-8,12,21-22,26-33H2,1-5H3,(H,63,72)(H,64,77)(H,81,82,83)/b11-9+,34-10+,62-36+/t35-,41+,44+,49+,50+,57?,59+,60+/m1/s1
• InChIKey: AVNKOHCGAJLAJM-AFGGSONBSA-N
• XLogP: 4.39
• TPSA: 377.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.75
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid?

The IUPAC name of (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid (CID 157243905) is (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid.

What is the SMILES notation for (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid?

The canonical SMILES for (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid is C/C1=C\C=C\[C@@H](CO)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H](OC(=O)COc2ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3[N+](=O)[O-])cc2)CC(=O)N(C)c2cc(cc(CO)c2Cl)C1.

What is the InChIKey of (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid?

The InChIKey is AVNKOHCGAJLAJM-AFGGSONBSA-N. The full InChI is InChI=1S/C60H69ClN6O20S/c1-34-10-9-11-41(31-69)60(78)28-49(85-58(77)64-60)35(2)57-59(4,87-57)50(27-54(75)65(5)46-25-38(22-34)23-40(30-68)56(46)61)86-55(76)32-84-42-16-14-39(15-17-42)36(3)62-29-48(71)43-18-13-37(24-45(43)67(79)80)26-47(70)44(33-88(81,82)83)63-51(72)12-7-6-8-21-66-52(73)19-20-53(66)74/h9-11,13-20,23-25,35,41,44,49-50,57,68-69,78H,6-8,12,21-22,26-33H2,1-5H3,(H,63,72)(H,64,77)(H,81,82,83)/b11-9+,34-10+,62-36+/t35-,41+,44+,49+,50+,57?,59+,60+/m1/s1.

What are the key properties of (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid?

(2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid has a molecular weight of 1261.75 g/mol, XLogP of 4.39, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-[2-[1-[4-[2-[[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]acetyl]-3-nitrophenyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxobutane-1-sulfonic acid is sourced from PubChem (CID 157243905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).