lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate

C70H59LiN6O11 — CID 160937541

About lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate

lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate (PubChem CID 160937541) has the molecular formula C70H59LiN6O11 and a molecular weight of 1167.21 g/mol. Its IUPAC name is lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate
• PubChem CID: 160937541
• Molecular Formula: C70H59LiN6O11
• Molecular Weight: 1167.21 g/mol
• Exact Mass: 1166.44
• IUPAC Name: lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate
• SMILES: COc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5C=C[C@H](O)CC5)c4c4[nH]c5ccccc5c34)C2=O)cc1.COc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5C=C[C@H](OC(C)=O)CC5)c4c4[nH]c5ccccc5c34)C2=O)cc1.O.[Li+].[OH-]
• InChI: InChI=1S/C36H29N3O5.C34H27N3O4.Li.2H2O/c1-20(40)44-24-17-13-22(14-18-24)39-28-10-6-4-8-26(28)30-32-31(29-25-7-3-5-9-27(25)37-33(29)34(30)39)35(41)38(36(32)42)19-21-11-15-23(43-2)16-12-21;1-41-22-16-10-19(11-17-22)18-36-33(39)29-27-23-6-2-4-8-25(23)35-31(27)32-28(30(29)34(36)40)24-7-3-5-9-26(24)37(32)20-12-14-21(38)15-13-20;;;/h3-13,15-17,22,24,37H,14,18-19H2,1-2H3;2-12,14,16-17,20-21,35,38H,13,15,18H2,1H3;;2*1H2/q;;+1;;/p-1/t22?,24-;20?,21-;;;/m00.../s1
• InChIKey: CCZFOOBFAYCLBX-FSHBYUGISA-M
• XLogP: 9.54
• TPSA: 242.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.21
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate?

The IUPAC name of lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate (CID 160937541) is lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate.

What is the SMILES notation for lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate?

The canonical SMILES for lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate is COc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5C=C[C@H](O)CC5)c4c4[nH]c5ccccc5c34)C2=O)cc1.COc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5C=C[C@H](OC(C)=O)CC5)c4c4[nH]c5ccccc5c34)C2=O)cc1.O.[Li+].[OH-].

What is the InChIKey of lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate?

The InChIKey is CCZFOOBFAYCLBX-FSHBYUGISA-M. The full InChI is InChI=1S/C36H29N3O5.C34H27N3O4.Li.2H2O/c1-20(40)44-24-17-13-22(14-18-24)39-28-10-6-4-8-26(28)30-32-31(29-25-7-3-5-9-27(25)37-33(29)34(30)39)35(41)38(36(32)42)19-21-11-15-23(43-2)16-12-21;1-41-22-16-10-19(11-17-22)18-36-33(39)29-27-23-6-2-4-8-25(23)35-31(27)32-28(30(29)34(36)40)24-7-3-5-9-26(24)37(32)20-12-14-21(38)15-13-20;;;/h3-13,15-17,22,24,37H,14,18-19H2,1-2H3;2-12,14,16-17,20-21,35,38H,13,15,18H2,1H3;;2*1H2/q;;+1;;/p-1/t22?,24-;20?,21-;;;/m00.../s1.

What are the key properties of lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate?

lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate has a molecular weight of 1167.21 g/mol, XLogP of 9.54, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione;[(1R)-4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclohex-2-en-1-yl] acetate;hydroxide;hydrate is sourced from PubChem (CID 160937541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).