oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane

C38H52N6O7S4 — CID 165023041

About oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane

oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane (PubChem CID 165023041) has the molecular formula C38H52N6O7S4 and a molecular weight of 833.14 g/mol. Its IUPAC name is oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane
• PubChem CID: 165023041
• Molecular Formula: C38H52N6O7S4
• Molecular Weight: 833.14 g/mol
• Exact Mass: 832.28
• IUPAC Name: oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)OC1COC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S
• InChI: InChI=1S/C38H46N6O7S.3H2S/c1-6-43-31-12-11-23-15-26(31)27(34(43)25-9-7-13-39-33(25)22(2)48-5)17-38(3,4)21-50-36(46)28-10-8-14-44(42-28)35(45)29(16-32-40-30(23)20-52-32)41-37(47)51-24-18-49-19-24;;;/h7,9,11-13,15,20,22,24,28-29,42H,6,8,10,14,16-19,21H2,1-5H3,(H,41,47);3*1H2/t22-,28-,29-;;;/m0.../s1
• InChIKey: LLPRKKBHEFBXMB-IKPMUYCGSA-N
• XLogP: 5.55
• TPSA: 146.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.14
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane?

The IUPAC name of oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane (CID 165023041) is oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane.

What is the SMILES notation for oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane?

The canonical SMILES for oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)OC1COC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.

What is the InChIKey of oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane?

The InChIKey is LLPRKKBHEFBXMB-IKPMUYCGSA-N. The full InChI is InChI=1S/C38H46N6O7S.3H2S/c1-6-43-31-12-11-23-15-26(31)27(34(43)25-9-7-13-39-33(25)22(2)48-5)17-38(3,4)21-50-36(46)28-10-8-14-44(42-28)35(45)29(16-32-40-30(23)20-52-32)41-37(47)51-24-18-49-19-24;;;/h7,9,11-13,15,20,22,24,28-29,42H,6,8,10,14,16-19,21H2,1-5H3,(H,41,47);3*1H2/t22-,28-,29-;;;/m0.../s1.

What are the key properties of oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane?

oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane has a molecular weight of 833.14 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for oxetan-3-yl N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate;sulfane is sourced from PubChem (CID 165023041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).