N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane

C43H59N5O6S3 — CID 159447849

About N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane

N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane (PubChem CID 159447849) has the molecular formula C43H59N5O6S3 and a molecular weight of 838.18 g/mol. Its IUPAC name is N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane.

Molecular Properties

• Compound Name: N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane
• PubChem CID: 159447849
• Molecular Formula: C43H59N5O6S3
• Molecular Weight: 838.18 g/mol
• Exact Mass: 837.36
• IUPAC Name: N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C)=C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S
• InChI: InChI=1S/C43H53N5O6.3H2S/c1-9-47-37-15-14-29-22-33(37)34(39(47)32-12-10-16-44-38(32)27(5)53-8)23-43(6,7)24-54-42(52)35-13-11-17-48(46-35)41(51)36(45-40(50)26(4)25(2)3)20-28-18-30(29)21-31(49)19-28;;;/h10,12,14-16,18-19,21-22,27,35-36,46,49H,9,11,13,17,20,23-24H2,1-8H3,(H,45,50);3*1H2/t27-,35-,36-;;;/m0.../s1
• InChIKey: LSZGUCVRCJJTPG-BHLWGDFXSA-N
• XLogP: 7.15
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.18
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane?

The IUPAC name of N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane (CID 159447849) is N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane.

What is the SMILES notation for N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane?

The canonical SMILES for N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C)=C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.

What is the InChIKey of N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane?

The InChIKey is LSZGUCVRCJJTPG-BHLWGDFXSA-N. The full InChI is InChI=1S/C43H53N5O6.3H2S/c1-9-47-37-15-14-29-22-33(37)34(39(47)32-12-10-16-44-38(32)27(5)53-8)23-43(6,7)24-54-42(52)35-13-11-17-48(46-35)41(51)36(45-40(50)26(4)25(2)3)20-28-18-30(29)21-31(49)19-28;;;/h10,12,14-16,18-19,21-22,27,35-36,46,49H,9,11,13,17,20,23-24H2,1-8H3,(H,45,50);3*1H2/t27-,35-,36-;;;/m0.../s1.

What are the key properties of N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane?

N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane has a molecular weight of 838.18 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2,3-dimethylbut-2-enamide;sulfane is sourced from PubChem (CID 159447849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).