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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid

C57H83ClN6O14S — CID 167703989

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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid (PubChem CID 167703989) has the molecular formula C57H83ClN6O14S and a molecular weight of 1143.84 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid
• PubChem CID: 167703989
• Molecular Formula: C57H83ClN6O14S
• Molecular Weight: 1143.84 g/mol
• Exact Mass: 1142.54
• 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid
• SMILES: CCC(=O)NC(CCCCNC(=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(C)=O
• InChI: InChI=1S/C57H83ClN6O14S/c1-11-46(66)61-41(37(7)65)17-12-13-23-59-52(71)40-20-18-38(19-21-40)31-60-53(72)44(28-49(69)70)79-24-22-47(67)63(9)36(6)54(73)77-45-29-48(68)64(10)42-27-39(26-33(3)50(42)58)25-32(2)15-14-16-34(4)57(75)30-43(76-55(74)62-57)35(5)51-56(45,8)78-51/h14-16,26-27,34-36,38,40-41,43-45,51,75H,11-13,17-25,28-31H2,1-10H3,(H,59,71)(H,60,72)(H,61,66)(H,62,74)(H,69,70)/b16-14+,32-15+/t34-,35-,36+,38?,40?,41?,43?,44?,45+,51+,56+,57+/m1/s1
• InChIKey: DODVYOZVRUJDHH-ONVZKYHVSA-N
• XLogP: 6.09
• TPSA: 279.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1143.84
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid (CID 167703989) 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid is CCC(=O)NC(CCCCNC(=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(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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid?

The InChIKey is DODVYOZVRUJDHH-ONVZKYHVSA-N. The full InChI is InChI=1S/C57H83ClN6O14S/c1-11-46(66)61-41(37(7)65)17-12-13-23-59-52(71)40-20-18-38(19-21-40)31-60-53(72)44(28-49(69)70)79-24-22-47(67)63(9)36(6)54(73)77-45-29-48(68)64(10)42-27-39(26-33(3)50(42)58)25-32(2)15-14-16-34(4)57(75)30-43(76-55(74)62-57)35(5)51-56(45,8)78-51/h14-16,26-27,34-36,38,40-41,43-45,51,75H,11-13,17-25,28-31H2,1-10H3,(H,59,71)(H,60,72)(H,61,66)(H,62,74)(H,69,70)/b16-14+,32-15+/t34-,35-,36+,38?,40?,41?,43?,44?,45+,51+,56+,57+/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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid has a molecular weight of 1143.84 g/mol, XLogP of 6.09, 21 rotatable bonds, 6 hydrogen bond donors, and 14 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-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid is sourced from PubChem (CID 167703989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).