[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane

C66H99ClN6O17 — CID 160814220

About [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane

[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane (PubChem CID 160814220) has the molecular formula C66H99ClN6O17 and a molecular weight of 1284.00 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane
• PubChem CID: 160814220
• Molecular Formula: C66H99ClN6O17
• Molecular Weight: 1284.00 g/mol
• Exact Mass: 1282.68
• IUPAC Name: [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane
• SMILES: C.CCN(C)Cc1cc2ccccc2n1CCC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C
• InChI: InChI=1S/C65H95ClN6O17.CH4/c1-11-69(7)43-50-40-49-16-12-13-17-52(49)72(50)24-21-51(73)19-20-57(74)67-23-26-82-28-30-84-32-34-86-36-35-85-33-31-83-29-27-81-25-22-58(75)70(8)47(5)62(77)88-56-41-59(76)71(9)53-39-48(38-45(3)60(53)66)37-44(2)15-14-18-55(80-10)65(79)42-54(87-63(78)68-65)46(4)61-64(56,6)89-61;/h12-18,38-40,46-47,54-56,61,79H,11,19-37,41-43H2,1-10H3,(H,67,74)(H,68,78);1H4/b18-14+,44-15+;/t46-,47+,54+,55-,56+,61?,64+,65-;/m1./s1
• InChIKey: SERTVYMBFHJOJF-UPWRVVQQSA-N
• XLogP: 6.90
• TPSA: 256.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.00
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane (CID 160814220) is [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane.

What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane?

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane is C.CCN(C)Cc1cc2ccccc2n1CCC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C.

What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane?

The InChIKey is SERTVYMBFHJOJF-UPWRVVQQSA-N. The full InChI is InChI=1S/C65H95ClN6O17.CH4/c1-11-69(7)43-50-40-49-16-12-13-17-52(49)72(50)24-21-51(73)19-20-57(74)67-23-26-82-28-30-84-32-34-86-36-35-85-33-31-83-29-27-81-25-22-58(75)70(8)47(5)62(77)88-56-41-59(76)71(9)53-39-48(38-45(3)60(53)66)37-44(2)15-14-18-55(80-10)65(79)42-54(87-63(78)68-65)46(4)61-64(56,6)89-61;/h12-18,38-40,46-47,54-56,61,79H,11,19-37,41-43H2,1-10H3,(H,67,74)(H,68,78);1H4/b18-14+,44-15+;/t46-,47+,54+,55-,56+,61?,64+,65-;/m1./s1.

What are the key properties of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane?

[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane has a molecular weight of 1284.00 g/mol, XLogP of 6.90, 34 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[2-[2-[2-[2-[[6-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]propanoate;methane is sourced from PubChem (CID 160814220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).