(14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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

C31H39N7O5S — CID 139399987

About (14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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 139399987) has the molecular formula C31H39N7O5S and a molecular weight of 621.76 g/mol. Its IUPAC name is (14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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: 139399987
• Molecular Formula: C31H39N7O5S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.27
• IUPAC Name: (14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(O)C5CCC56CC6)n4)nc3N1C2
• InChI: InChI=1S/C31H39N7O5S/c1-30(2)17-20-5-4-15-32-24-6-3-7-27(33-24)44(41,42)36-29(40)21-8-9-25(34-28(21)37(30)18-20)38-16-11-26(35-38)43-19-23(39)22-10-12-31(22)13-14-31/h3,6-9,11,16,20,22-23,39H,4-5,10,12-15,17-19H2,1-2H3,(H,32,33)(H,36,40)/t20-,22?,23?/m0/s1
• InChIKey: OKBQRNNSIHDMIZ-RBKXMNCYSA-N
• XLogP: 3.52
• TPSA: 151.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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 139399987) is (14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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 CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(O)C5CCC56CC6)n4)nc3N1C2.

What is the InChIKey of (14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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 OKBQRNNSIHDMIZ-RBKXMNCYSA-N. The full InChI is InChI=1S/C31H39N7O5S/c1-30(2)17-20-5-4-15-32-24-6-3-7-27(33-24)44(41,42)36-29(40)21-8-9-25(34-28(21)37(30)18-20)38-16-11-26(35-38)43-19-23(39)22-10-12-31(22)13-14-31/h3,6-9,11,16,20,22-23,39H,4-5,10,12-15,17-19H2,1-2H3,(H,32,33)(H,36,40)/t20-,22?,23?/m0/s1.

What are the key properties of (14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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 621.76 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-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 139399987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).