[4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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

C71H104N6O20 — CID 159104109

About [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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

[4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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 (PubChem CID 159104109) has the molecular formula C71H104N6O20 and a molecular weight of 1361.63 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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
• PubChem CID: 159104109
• Molecular Formula: C71H104N6O20
• Molecular Weight: 1361.63 g/mol
• Exact Mass: 1360.73
• IUPAC Name: [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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
• SMILES: C=C1C[C@@H]2CC[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](OC)[C@@H](C[C@H](O)CCC(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCN=[N+]=[N-])C(C)C)cc4)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C
• InChI: InChI=1S/C71H104N6O20/c1-40(2)52(34-47(79)20-24-86-26-28-88-29-27-87-25-23-75-77-73)69(83)76-54(8-7-22-74-70(72)84)55(81)32-44-9-11-45(12-10-44)39-89-62(82)18-13-46(78)36-60-63(85-6)53-35-48(80)33-50-15-17-57-64(92-50)68-67-66(94-57)65-61(95-67)38-71(96-65,97-68)21-19-51-31-42(4)56(90-51)16-14-49-30-41(3)43(5)58(91-49)37-59(53)93-60/h9-12,40-41,46,49-54,56-61,63-68,78H,4-5,7-8,13-39H2,1-3,6H3,(H,76,83)(H3,72,74,84)/t41?,46-,49+,50?,51+,52+,53+,54+,56?,57+,58?,59+,60-,61?,63-,64+,65?,66+,67-,68+,71+/m1/s1
• InChIKey: PZPAFIXWEDZOCL-CKBYDVHVSA-N
• XLogP: 7.03
• TPSA: 341.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.63
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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?

The IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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 (CID 159104109) is [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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?

The canonical SMILES for [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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 is C=C1C[C@@H]2CC[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](OC)[C@@H](C[C@H](O)CCC(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCN=[N+]=[N-])C(C)C)cc4)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.

What is the InChIKey of [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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?

The InChIKey is PZPAFIXWEDZOCL-CKBYDVHVSA-N. The full InChI is InChI=1S/C71H104N6O20/c1-40(2)52(34-47(79)20-24-86-26-28-88-29-27-87-25-23-75-77-73)69(83)76-54(8-7-22-74-70(72)84)55(81)32-44-9-11-45(12-10-44)39-89-62(82)18-13-46(78)36-60-63(85-6)53-35-48(80)33-50-15-17-57-64(92-50)68-67-66(94-57)65-61(95-67)38-71(96-65,97-68)21-19-51-31-42(4)56(90-51)16-14-49-30-41(3)43(5)58(91-49)37-59(53)93-60/h9-12,40-41,46,49-54,56-61,63-68,78H,4-5,7-8,13-39H2,1-3,6H3,(H,76,83)(H3,72,74,84)/t41?,46-,49+,50?,51+,52+,53+,54+,56?,57+,58?,59+,60-,61?,63-,64+,65?,66+,67-,68+,71+/m1/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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?

[4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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 has a molecular weight of 1361.63 g/mol, XLogP of 7.03, 32 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,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 is sourced from PubChem (CID 159104109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).