[(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate

C84H118ClN9O17Si2 — CID 155622111

About [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate

[(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate (PubChem CID 155622111) has the molecular formula C84H118ClN9O17Si2 and a molecular weight of 1617.54 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate
• PubChem CID: 155622111
• Molecular Formula: C84H118ClN9O17Si2
• Molecular Weight: 1617.54 g/mol
• Exact Mass: 1615.79
• IUPAC Name: [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCN(CCCC(C)(C)[Si](C)(C)O)C(=O)CN(CCCC(C)(C)[Si](C)(C)O)C(=O)CNC(=O)CCn1c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc31)[C@]1(C)OC1[C@H](C)[C@@H]1CC(O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
• InChI: InChI=1S/C84H118ClN9O17Si2/c1-54-28-25-35-69(107-14)84(103)49-68(109-79(101)87-84)55(2)77-83(8,111-77)70(48-73(97)90(11)66-45-57(44-54)46-67(106-13)76(66)85)110-78(100)56(3)89(10)72(96)37-42-92(40-26-38-81(4,5)112(15,16)104)75(99)52-93(41-27-39-82(6,7)113(17,18)105)74(98)50-86-71(95)36-43-94-59(47-58-29-19-24-34-65(58)94)51-88(9)91(12)80(102)108-53-64-62-32-22-20-30-60(62)61-31-21-23-33-63(61)64/h19-25,28-35,45-47,55-56,64,68-70,77,103-105H,26-27,36-44,48-53H2,1-18H3,(H,86,95)(H,87,101)/b35-25-,54-28-/t55-,56+,68+,69-,70+,77?,83+,84?/m1/s1
• InChIKey: JJMVBGKFOYNCCA-MSJAQKFOSA-N
• XLogP: 11.47
• TPSA: 304.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.54
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate (CID 155622111) is [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCN(CCCC(C)(C)[Si](C)(C)O)C(=O)CN(CCCC(C)(C)[Si](C)(C)O)C(=O)CNC(=O)CCn1c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc31)[C@]1(C)OC1[C@H](C)[C@@H]1CC(O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.

What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate?

The InChIKey is JJMVBGKFOYNCCA-MSJAQKFOSA-N. The full InChI is InChI=1S/C84H118ClN9O17Si2/c1-54-28-25-35-69(107-14)84(103)49-68(109-79(101)87-84)55(2)77-83(8,111-77)70(48-73(97)90(11)66-45-57(44-54)46-67(106-13)76(66)85)110-78(100)56(3)89(10)72(96)37-42-92(40-26-38-81(4,5)112(15,16)104)75(99)52-93(41-27-39-82(6,7)113(17,18)105)74(98)50-86-71(95)36-43-94-59(47-58-29-19-24-34-65(58)94)51-88(9)91(12)80(102)108-53-64-62-32-22-20-30-60(62)61-31-21-23-33-63(61)64/h19-25,28-35,45-47,55-56,64,68-70,77,103-105H,26-27,36-44,48-53H2,1-18H3,(H,86,95)(H,87,101)/b35-25-,54-28-/t55-,56+,68+,69-,70+,77?,83+,84?/m1/s1.

What are the key properties of [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate?

[(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate has a molecular weight of 1617.54 g/mol, XLogP of 11.47, 30 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20R)-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-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 155622111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).