(14S)-8-[3-(4,4-dimethylpentoxy)-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

C62H88N12O10S2 — CID 158185136

About (14S)-8-[3-(4,4-dimethylpentoxy)-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

(14S)-8-[3-(4,4-dimethylpentoxy)-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 (PubChem CID 158185136) has the molecular formula C62H88N12O10S2 and a molecular weight of 1225.59 g/mol. Its IUPAC name is (14S)-8-[3-(4,4-dimethylpentoxy)-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.

Molecular Properties

• Compound Name: (14S)-8-[3-(4,4-dimethylpentoxy)-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
• PubChem CID: 158185136
• Molecular Formula: C62H88N12O10S2
• Molecular Weight: 1225.59 g/mol
• Exact Mass: 1224.62
• IUPAC Name: (14S)-8-[3-(4,4-dimethylpentoxy)-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
• SMILES: CC(C)(C)CCCOC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCCOC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
• InChI: InChI=1S/2C31H44N6O5S/c2*1-30(2,3)15-8-18-42-23-14-17-36(29(23)39)25-13-12-22-27(34-25)37-20-21(19-31(37,4)5)9-7-16-32-24-10-6-11-26(33-24)43(40,41)35-28(22)38/h2*6,10-13,21,23H,7-9,14-20H2,1-5H3,(H,32,33)(H,35,38)/t2*21-,23?/m00/s1
• InChIKey: FZBAXGQNUNDKMN-ZDSNDLBFSA-N
• XLogP: 8.71
• TPSA: 267.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.59
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-(4,4-dimethylpentoxy)-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?

The IUPAC name of (14S)-8-[3-(4,4-dimethylpentoxy)-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 (CID 158185136) is (14S)-8-[3-(4,4-dimethylpentoxy)-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.

What is the SMILES notation for (14S)-8-[3-(4,4-dimethylpentoxy)-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?

The canonical SMILES for (14S)-8-[3-(4,4-dimethylpentoxy)-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 is CC(C)(C)CCCOC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCCOC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.

What is the InChIKey of (14S)-8-[3-(4,4-dimethylpentoxy)-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?

The InChIKey is FZBAXGQNUNDKMN-ZDSNDLBFSA-N. The full InChI is InChI=1S/2C31H44N6O5S/c2*1-30(2,3)15-8-18-42-23-14-17-36(29(23)39)25-13-12-22-27(34-25)37-20-21(19-31(37,4)5)9-7-16-32-24-10-6-11-26(33-24)43(40,41)35-28(22)38/h2*6,10-13,21,23H,7-9,14-20H2,1-5H3,(H,32,33)(H,35,38)/t2*21-,23?/m00/s1.

What are the key properties of (14S)-8-[3-(4,4-dimethylpentoxy)-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?

(14S)-8-[3-(4,4-dimethylpentoxy)-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 has a molecular weight of 1225.59 g/mol, XLogP of 8.71, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-[3-(4,4-dimethylpentoxy)-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 is sourced from PubChem (CID 158185136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).