3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid

C61H88ClN5O15S — CID 157495845

About 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid

3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid (PubChem CID 157495845) has the molecular formula C61H88ClN5O15S and a molecular weight of 1198.91 g/mol. Its IUPAC name is 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 157495845
• Molecular Formula: C61H88ClN5O15S
• Molecular Weight: 1198.91 g/mol
• Exact Mass: 1197.57
• IUPAC Name: 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid
• SMILES: CCC(=O)NC(CCCCCC(=O)C1CCC(CNC(=O)C(CC(=O)O)SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1)C(=O)CCC(C)=O
• InChI: InChI=1S/C61H88ClN5O15S/c1-11-51(71)64-44(47(70)25-20-38(5)68)18-13-12-14-19-46(69)43-23-21-41(22-24-43)34-63-57(76)49(31-54(74)75)83-27-26-52(72)66(9)40(7)58(77)81-50-32-53(73)67(10)45-30-42(29-36(3)55(45)62)28-35(2)16-15-17-37(4)61(79)33-48(80-59(78)65-61)39(6)56-60(50,8)82-56/h15-17,29-30,37,39-41,43-44,48-50,56,79H,11-14,18-28,31-34H2,1-10H3,(H,63,76)(H,64,71)(H,65,78)(H,74,75)/b17-15+,35-16+/t37-,39-,40+,41?,43?,44?,48?,49?,50+,56+,60+,61+/m1/s1
• InChIKey: LYEALARBLMHBQC-LEAKPFHISA-N
• XLogP: 7.68
• TPSA: 284.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.91
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid (CID 157495845) is 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid is CCC(=O)NC(CCCCCC(=O)C1CCC(CNC(=O)C(CC(=O)O)SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1)C(=O)CCC(C)=O.

What is the InChIKey of 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid?

The InChIKey is LYEALARBLMHBQC-LEAKPFHISA-N. The full InChI is InChI=1S/C61H88ClN5O15S/c1-11-51(71)64-44(47(70)25-20-38(5)68)18-13-12-14-19-46(69)43-23-21-41(22-24-43)34-63-57(76)49(31-54(74)75)83-27-26-52(72)66(9)40(7)58(77)81-50-32-53(73)67(10)45-30-42(29-36(3)55(45)62)28-35(2)16-15-17-37(4)61(79)33-48(80-59(78)65-61)39(6)56-60(50,8)82-56/h15-17,29-30,37,39-41,43-44,48-50,56,79H,11-14,18-28,31-34H2,1-10H3,(H,63,76)(H,64,71)(H,65,78)(H,74,75)/b17-15+,35-16+/t37-,39-,40+,41?,43?,44?,48?,49?,50+,56+,60+,61+/m1/s1.

What are the key properties of 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid?

3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid has a molecular weight of 1198.91 g/mol, XLogP of 7.68, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-[[4-[8,11-dioxo-7-(propanoylamino)dodecanoyl]cyclohexyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 157495845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).