1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C120H163BrClN19O17S3 — CID 159409476

About 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 159409476) has the molecular formula C120H163BrClN19O17S3 and a molecular weight of 2355.30 g/mol. Its IUPAC name is 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 159409476
• Molecular Formula: C120H163BrClN19O17S3
• Molecular Weight: 2355.30 g/mol
• Exact Mass: 2352.05
• IUPAC Name: 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.O=C1NCCC1Br.O=C1NCCC1OCC12CC3CC(CC(C3)C1)C2.OCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/2C35H46N6O5S.C20H24ClN5O3S.C15H23NO2.C11H18O.C4H6BrNO/c2*1-34(2)16-22-5-4-11-36-28-6-3-7-30(37-28)47(44,45)39-32(42)26-8-9-29(38-31(26)41(34)20-22)40-12-10-27(33(40)43)46-21-35-17-23-13-24(18-35)15-25(14-23)19-35;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;17-14-13(1-2-16-14)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;5-3-1-2-6-4(3)7/h2*3,6-9,22-25,27H,4-5,10-21H2,1-2H3,(H,36,37)(H,39,42);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);10-13H,1-9H2,(H,16,17);8-10,12H,1-7H2;3H,1-2H2,(H,6,7)/t2*22-,23?,24?,25?,27?,35?;13-;;;/m000.../s1
• InChIKey: LOJUNLCCRDTFHV-NXIUERQBSA-N
• XLogP: 17.12
• TPSA: 459.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2355.30
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 159409476) is 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.O=C1NCCC1Br.O=C1NCCC1OCC12CC3CC(CC(C3)C1)C2.OCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is LOJUNLCCRDTFHV-NXIUERQBSA-N. The full InChI is InChI=1S/2C35H46N6O5S.C20H24ClN5O3S.C15H23NO2.C11H18O.C4H6BrNO/c2*1-34(2)16-22-5-4-11-36-28-6-3-7-30(37-28)47(44,45)39-32(42)26-8-9-29(38-31(26)41(34)20-22)40-12-10-27(33(40)43)46-21-35-17-23-13-24(18-35)15-25(14-23)19-35;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;17-14-13(1-2-16-14)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;5-3-1-2-6-4(3)7/h2*3,6-9,22-25,27H,4-5,10-21H2,1-2H3,(H,36,37)(H,39,42);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);10-13H,1-9H2,(H,16,17);8-10,12H,1-7H2;3H,1-2H2,(H,6,7)/t2*22-,23?,24?,25?,27?,35?;13-;;;/m000.../s1.

What are the key properties of 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 2355.30 g/mol, XLogP of 17.12, 12 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethanol;bis((14S)-8-[3-(1-adamantylmethoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);3-(1-adamantylmethoxy)pyrrolidin-2-one;3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 159409476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).