[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate

C66H94ClN5O17 — CID 160677233

About [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate

[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate (PubChem CID 160677233) has the molecular formula C66H94ClN5O17 and a molecular weight of 1264.95 g/mol. Its IUPAC name is [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate.

Molecular Properties

• Compound Name: [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate
• PubChem CID: 160677233
• Molecular Formula: C66H94ClN5O17
• Molecular Weight: 1264.95 g/mol
• Exact Mass: 1263.63
• IUPAC Name: [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate
• SMILES: CCC(CC)C(=O)OCCCCCC(=O)CC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(OC)c1)C(C)C
• InChI: InChI=1S/C66H94ClN5O17/c1-14-44(15-2)63(80)86-28-18-16-17-22-45(73)34-47(38(3)4)60(77)70-48(23-20-27-69-64(68)81)50(74)31-42-25-26-46(51(32-42)83-11)61(78)71(9)41(7)62(79)88-55-35-56(75)72(10)49-30-43(33-52(84-12)58(49)67)29-39(5)21-19-24-54(85-13)66(82)36-53(87-57(76)37-66)40(6)59-65(55,8)89-59/h19,21,24-26,30,32-33,38,40-41,44,47-48,53-55,59,82H,14-18,20,22-23,27-29,31,34-37H2,1-13H3,(H,70,77)(H3,68,69,81)/b24-19+,39-21+/t40-,41+,47?,48+,53+,54-,55+,59+,65+,66-/m1/s1
• InChIKey: VYGMFFOAWPTHJC-NJQUOIRSSA-N
• XLogP: 7.90
• TPSA: 298.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.95
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate?

The IUPAC name of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate (CID 160677233) is [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate.

What is the SMILES notation for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate?

The canonical SMILES for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate is CCC(CC)C(=O)OCCCCCC(=O)CC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(OC)c1)C(C)C.

What is the InChIKey of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate?

The InChIKey is VYGMFFOAWPTHJC-NJQUOIRSSA-N. The full InChI is InChI=1S/C66H94ClN5O17/c1-14-44(15-2)63(80)86-28-18-16-17-22-45(73)34-47(38(3)4)60(77)70-48(23-20-27-69-64(68)81)50(74)31-42-25-26-46(51(32-42)83-11)61(78)71(9)41(7)62(79)88-55-35-56(75)72(10)49-30-43(33-52(84-12)58(49)67)29-39(5)21-19-24-54(85-13)66(82)36-53(87-57(76)37-66)40(6)59-65(55,8)89-59/h19,21,24-26,30,32-33,38,40-41,44,47-48,53-55,59,82H,14-18,20,22-23,27-29,31,34-37H2,1-13H3,(H,70,77)(H3,68,69,81)/b24-19+,39-21+/t40-,41+,47?,48+,53+,54-,55+,59+,65+,66-/m1/s1.

What are the key properties of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate?

[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate has a molecular weight of 1264.95 g/mol, XLogP of 7.90, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate is sourced from PubChem (CID 160677233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).