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

C55H76ClN9O15 — CID 126612784

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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoate (PubChem CID 126612784) has the molecular formula C55H76ClN9O15 and a molecular weight of 1138.71 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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoate
• PubChem CID: 126612784
• Molecular Formula: C55H76ClN9O15
• Molecular Weight: 1138.71 g/mol
• Exact Mass: 1137.51
• 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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoate
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)NCCNC(=O)[C@H](O)[C@H](O)C(=O)NCCC(=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/C55H76ClN9O15/c1-31-14-13-17-41(77-10)55(75)29-40(78-53(74)61-55)32(2)49-54(4,80-49)42(28-45(68)64(8)38-25-34(24-31)26-39(76-9)46(38)56)79-52(73)33(3)63(7)44(67)18-20-59-50(71)47(69)48(70)51(72)60-22-21-58-43(66)19-23-65-36(30-62(6)57-5)27-35-15-11-12-16-37(35)65/h11-17,25-27,32-33,40-42,47-49,57,69-70,75H,18-24,28-30H2,1-10H3,(H,58,66)(H,59,71)(H,60,72)(H,61,74)/b17-13+,31-14+/t32-,33+,40+,41-,42+,47+,48-,49+,54+,55+/m1/s1
• InChIKey: ZWCDQPJVKUKHNA-MQMONLDPSA-N
• XLogP: 1.59
• TPSA: 304.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.71
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoate (CID 126612784) 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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoate is CNN(C)Cc1cc2ccccc2n1CCC(=O)NCCNC(=O)[C@H](O)[C@H](O)C(=O)NCCC(=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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoate?

The InChIKey is ZWCDQPJVKUKHNA-MQMONLDPSA-N. The full InChI is InChI=1S/C55H76ClN9O15/c1-31-14-13-17-41(77-10)55(75)29-40(78-53(74)61-55)32(2)49-54(4,80-49)42(28-45(68)64(8)38-25-34(24-31)26-39(76-9)46(38)56)79-52(73)33(3)63(7)44(67)18-20-59-50(71)47(69)48(70)51(72)60-22-21-58-43(66)19-23-65-36(30-62(6)57-5)27-35-15-11-12-16-37(35)65/h11-17,25-27,32-33,40-42,47-49,57,69-70,75H,18-24,28-30H2,1-10H3,(H,58,66)(H,59,71)(H,60,72)(H,61,74)/b17-13+,31-14+/t32-,33+,40+,41-,42+,47+,48-,49+,54+,55+/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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoate has a molecular weight of 1138.71 g/mol, XLogP of 1.59, 20 rotatable bonds, 8 hydrogen bond donors, and 18 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-[3-[[(2S,3R)-2,3-dihydroxy-4-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 126612784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).