[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane

C75H108N4O21 — CID 162219848

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane (PubChem CID 162219848) has the molecular formula C75H108N4O21 and a molecular weight of 1401.70 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane.

Molecular Properties

• Compound Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane
• PubChem CID: 162219848
• Molecular Formula: C75H108N4O21
• Molecular Weight: 1401.70 g/mol
• Exact Mass: 1400.75
• IUPAC Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane
• SMILES: C=C1CC2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3[C@H](C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CCC(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)[C@@H]3OC.CC
• InChI: InChI=1S/C73H102N4O21.C2H6/c1-40(2)52(34-47(79)22-26-88-28-29-89-27-25-77-62(82)18-19-63(77)83)71(85)76-54(8-7-24-75-72(74)86)55(81)32-44-9-11-45(12-10-44)39-90-64(84)20-13-46(78)36-60-65(87-6)53-35-48(80)33-50-15-17-57-66(93-50)70-69-68(95-57)67-61(96-69)38-73(97-67,98-70)23-21-51-31-42(4)56(91-51)16-14-49-30-41(3)43(5)58(92-49)37-59(53)94-60;1-2/h9-12,18-19,40-41,46,49-54,56-61,65-70,78H,4-5,7-8,13-17,20-39H2,1-3,6H3,(H,76,85)(H3,74,75,86);1-2H3/t41-,46-,49?,50?,51?,52+,53+,54+,56+,57+,58-,59+,60?,61?,65-,66+,67?,68+,69-,70+,73+;/m1./s1
• InChIKey: ZTYWPUZJJCWPSA-RUNLEYTOSA-N
• XLogP: 6.65
• TPSA: 320.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.70
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane?

The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane (CID 162219848) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane.

What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane?

The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane is C=C1CC2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3[C@H](C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CCC(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)[C@@H]3OC.CC.

What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane?

The InChIKey is ZTYWPUZJJCWPSA-RUNLEYTOSA-N. The full InChI is InChI=1S/C73H102N4O21.C2H6/c1-40(2)52(34-47(79)22-26-88-28-29-89-27-25-77-62(82)18-19-63(77)83)71(85)76-54(8-7-24-75-72(74)86)55(81)32-44-9-11-45(12-10-44)39-90-64(84)20-13-46(78)36-60-65(87-6)53-35-48(80)33-50-15-17-57-66(93-50)70-69-68(95-57)67-61(96-69)38-73(97-67,98-70)23-21-51-31-42(4)56(91-51)16-14-49-30-41(3)43(5)58(92-49)37-59(53)94-60;1-2/h9-12,18-19,40-41,46,49-54,56-61,65-70,78H,4-5,7-8,13-17,20-39H2,1-3,6H3,(H,76,85)(H3,74,75,86);1-2H3/t41-,46-,49?,50?,51?,52+,53+,54+,56+,57+,58-,59+,60?,61?,65-,66+,67?,68+,69-,70+,73+;/m1./s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane?

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane has a molecular weight of 1401.70 g/mol, XLogP of 6.65, 29 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane is sourced from PubChem (CID 162219848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).