(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one

C33H41N7O4S — CID 160677060

About (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one

(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (PubChem CID 160677060) has the molecular formula C33H41N7O4S and a molecular weight of 635.83 g/mol. Its IUPAC name is (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.

Molecular Properties

• Compound Name: (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
• PubChem CID: 160677060
• Molecular Formula: C33H41N7O4S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.32
• IUPAC Name: (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
• SMILES: [2H]C([2H])(Oc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4nc(ccc4C)S(=O)(=O)NC3=O)CC2(C)C)n1)C([2H])([2H])C1C2(CC2)C12CC2
• InChI: InChI=1S/C33H41N7O4S/c1-21-6-9-27-36-28(21)34-16-4-5-22-19-31(2,3)39(20-22)29-23(30(41)38-45(27,42)43)7-8-25(35-29)40-17-10-26(37-40)44-18-11-24-32(12-13-32)33(24)14-15-33/h6-10,17,22,24H,4-5,11-16,18-20H2,1-3H3,(H,34,36)(H,38,41)/t22-/m0/s1/i11D2,18D2
• InChIKey: SAYDARRLGPJTRY-QHZQRSJFSA-N
• XLogP: 4.86
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?

The IUPAC name of (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (CID 160677060) is (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.

What is the SMILES notation for (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?

The canonical SMILES for (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is [2H]C([2H])(Oc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4nc(ccc4C)S(=O)(=O)NC3=O)CC2(C)C)n1)C([2H])([2H])C1C2(CC2)C12CC2.

What is the InChIKey of (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?

The InChIKey is SAYDARRLGPJTRY-QHZQRSJFSA-N. The full InChI is InChI=1S/C33H41N7O4S/c1-21-6-9-27-36-28(21)34-16-4-5-22-19-31(2,3)39(20-22)29-23(30(41)38-45(27,42)43)7-8-25(35-29)40-17-10-26(37-40)44-18-11-24-32(12-13-32)33(24)14-15-33/h6-10,17,22,24H,4-5,11-16,18-20H2,1-3H3,(H,34,36)(H,38,41)/t22-/m0/s1/i11D2,18D2.

What are the key properties of (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?

(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one has a molecular weight of 635.83 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is sourced from PubChem (CID 160677060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).