6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid

C60H85ClN10O18 — CID 134510402

About 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid

6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 134510402) has the molecular formula C60H85ClN10O18 and a molecular weight of 1269.84 g/mol. Its IUPAC name is 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 134510402
• Molecular Formula: C60H85ClN10O18
• Molecular Weight: 1269.84 g/mol
• Exact Mass: 1268.57
• IUPAC Name: 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](N)N(C)C(=O)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C60H85ClN10O18/c1-33(2)50(67-45(72)18-11-12-19-48(75)76)54(78)66-39(16-14-25-64-56(63)80)53(77)65-38-22-20-36(21-23-38)32-86-58(82)69(6)26-24-46(73)71(8)52(62)55(79)88-44-30-47(74)70(7)40-28-37(29-41(84-9)49(40)61)27-34(3)15-13-17-43(85-10)60(83)31-42(87-57(81)68-60)35(4)51-59(44,5)89-51/h13,15,17,20-23,28-29,33,35,39,42-44,50-52,83H,11-12,14,16,18-19,24-27,30-32,62H2,1-10H3,(H,65,77)(H,66,78)(H,67,72)(H,68,81)(H,75,76)(H3,63,64,80)/b17-13+,34-15+/t35-,39+,42+,43-,44+,50+,51+,52-,59+,60+/m1/s1
• InChIKey: DTJXENGEUXEYEX-MCDIWNHWSA-N
• XLogP: 3.73
• TPSA: 391.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.84
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid (CID 134510402) is 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](N)N(C)C(=O)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is DTJXENGEUXEYEX-MCDIWNHWSA-N. The full InChI is InChI=1S/C60H85ClN10O18/c1-33(2)50(67-45(72)18-11-12-19-48(75)76)54(78)66-39(16-14-25-64-56(63)80)53(77)65-38-22-20-36(21-23-38)32-86-58(82)69(6)26-24-46(73)71(8)52(62)55(79)88-44-30-47(74)70(7)40-28-37(29-41(84-9)49(40)61)27-34(3)15-13-17-43(85-10)60(83)31-42(87-57(81)68-60)35(4)51-59(44,5)89-51/h13,15,17,20-23,28-29,33,35,39,42-44,50-52,83H,11-12,14,16,18-19,24-27,30-32,62H2,1-10H3,(H,65,77)(H,66,78)(H,67,72)(H,68,81)(H,75,76)(H3,63,64,80)/b17-13+,34-15+/t35-,39+,42+,43-,44+,50+,51+,52-,59+,60+/m1/s1.

What are the key properties of 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?

6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 1269.84 g/mol, XLogP of 3.73, 25 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-1-[[(2S)-1-[4-[[[3-[[(1R)-1-amino-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]-methylamino]-3-oxopropyl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 134510402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).