[(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate

C70H104ClN9O22 — CID 118109561

About [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate

[(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate (PubChem CID 118109561) has the molecular formula C70H104ClN9O22 and a molecular weight of 1459.10 g/mol. Its IUPAC name is [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate
• PubChem CID: 118109561
• Molecular Formula: C70H104ClN9O22
• Molecular Weight: 1459.10 g/mol
• Exact Mass: 1457.70
• IUPAC Name: [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)NC(CO)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N(C)C(C)C(=O)O[C@]1(OC(=O)[C@H](C)N(C)C(C)=O)CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]21C
• InChI: InChI=1S/C70H104ClN9O22/c1-45-17-16-20-58(92-13)69(90)41-57(99-67(89)75-69)46(2)63-68(6,100-63)70(101-65(87)47(3)77(9)49(5)82,42-61(85)79(11)55-38-50(37-45)39-56(91-12)62(55)71)102-66(88)48(4)78(10)60(84)22-25-93-27-29-95-31-33-97-35-36-98-34-32-96-30-28-94-26-23-73-64(86)53(44-81)74-59(83)21-24-80-52(43-76(8)72-7)40-51-18-14-15-19-54(51)80/h14-20,38-40,46-48,53,57-58,63,72,81,90H,21-37,41-44H2,1-13H3,(H,73,86)(H,74,83)(H,75,89)/b20-16+,45-17+/t46-,47+,48?,53?,57+,58?,63+,68-,69+,70-/m1/s1
• InChIKey: LGXMXUGCZQFJGP-AGKGEUDMSA-N
• XLogP: 2.95
• TPSA: 357.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.10
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate?

The IUPAC name of [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate (CID 118109561) is [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate is CNN(C)Cc1cc2ccccc2n1CCC(=O)NC(CO)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N(C)C(C)C(=O)O[C@]1(OC(=O)[C@H](C)N(C)C(C)=O)CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]21C.

What is the InChIKey of [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate?

The InChIKey is LGXMXUGCZQFJGP-AGKGEUDMSA-N. The full InChI is InChI=1S/C70H104ClN9O22/c1-45-17-16-20-58(92-13)69(90)41-57(99-67(89)75-69)46(2)63-68(6,100-63)70(101-65(87)47(3)77(9)49(5)82,42-61(85)79(11)55-38-50(37-45)39-56(91-12)62(55)71)102-66(88)48(4)78(10)60(84)22-25-93-27-29-95-31-33-97-35-36-98-34-32-96-30-28-94-26-23-73-64(86)53(44-81)74-59(83)21-24-80-52(43-76(8)72-7)40-51-18-14-15-19-54(51)80/h14-20,38-40,46-48,53,57-58,63,72,81,90H,21-37,41-44H2,1-13H3,(H,73,86)(H,74,83)(H,75,89)/b20-16+,45-17+/t46-,47+,48?,53?,57+,58?,63+,68-,69+,70-/m1/s1.

What are the key properties of [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate?

[(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate has a molecular weight of 1459.10 g/mol, XLogP of 2.95, 38 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5R,6R,16E,18E,21S)-11-chloro-21-hydroxy-6-[2-[3-[2-[2-[2-[2-[2-[2-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoyloxy]-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] (2S)-2-[acetyl(methyl)amino]propanoate is sourced from PubChem (CID 118109561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).