[(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate

C53H72ClN7O14 — CID 158957160

About [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate

[(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate (PubChem CID 158957160) has the molecular formula C53H72ClN7O14 and a molecular weight of 1066.65 g/mol. Its IUPAC name is [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate
• PubChem CID: 158957160
• Molecular Formula: C53H72ClN7O14
• Molecular Weight: 1066.65 g/mol
• Exact Mass: 1065.48
• IUPAC Name: [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)NCCCC(=O)[C@H](O)[C@H](O)C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
• InChI: InChI=1S/C53H72ClN7O14/c1-30-15-13-19-41(72-10)53(70)28-40(73-51(69)57-53)31(2)48-52(4,75-48)42(27-44(64)60(8)37-24-33(23-30)25-39(71-9)45(37)54)74-50(68)32(3)59(7)49(67)47(66)46(65)38(62)18-14-21-56-43(63)20-22-61-35(29-58(6)55-5)26-34-16-11-12-17-36(34)61/h11-13,15-17,19,24-26,31-32,40-42,46-48,55,65-66,70H,14,18,20-23,27-29H2,1-10H3,(H,56,63)(H,57,69)/b19-13+,30-15+/t31-,32+,40+,41-,42+,46+,47+,48+,52+,53+/m1/s1
• InChIKey: JMDNNRSDBHEZLR-BLBBCUOUSA-N
• XLogP: 3.31
• TPSA: 263.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate?

The IUPAC name of [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate (CID 158957160) is [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate.

What is the SMILES notation for [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate?

The canonical SMILES for [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate is CNN(C)Cc1cc2ccccc2n1CCC(=O)NCCCC(=O)[C@H](O)[C@H](O)C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.

What is the InChIKey of [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate?

The InChIKey is JMDNNRSDBHEZLR-BLBBCUOUSA-N. The full InChI is InChI=1S/C53H72ClN7O14/c1-30-15-13-19-41(72-10)53(70)28-40(73-51(69)57-53)31(2)48-52(4,75-48)42(27-44(64)60(8)37-24-33(23-30)25-39(71-9)45(37)54)74-50(68)32(3)59(7)49(67)47(66)46(65)38(62)18-14-21-56-43(63)20-22-61-35(29-58(6)55-5)26-34-16-11-12-17-36(34)61/h11-13,15-17,19,24-26,31-32,40-42,46-48,55,65-66,70H,14,18,20-23,27-29H2,1-10H3,(H,56,63)(H,57,69)/b19-13+,30-15+/t31-,32+,40+,41-,42+,46+,47+,48+,52+,53+/m1/s1.

What are the key properties of [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate?

[(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate has a molecular weight of 1066.65 g/mol, XLogP of 3.31, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] (2S)-2-[[(2S,3R)-2,3-dihydroxy-7-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-4-oxoheptanoyl]-methylamino]propanoate is sourced from PubChem (CID 158957160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).