(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide

C74H122N16O25 — CID 177442588

About (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide

(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide (PubChem CID 177442588) has the molecular formula C74H122N16O25 and a molecular weight of 1635.88 g/mol. Its IUPAC name is (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide
• PubChem CID: 177442588
• Molecular Formula: C74H122N16O25
• Molecular Weight: 1635.88 g/mol
• Exact Mass: 1634.88
• IUPAC Name: (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide
• SMILES: CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)[C@@H](N)CO)c2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1
• InChI: InChI=1S/C74H122N16O25/c1-9-10-11-12-13-14-15-16-17-18-19-21-44-31-54(101)83-57(38(5)92)68(108)79-37(4)63(103)82-48(29-42-23-24-50(97)47(28-42)81-64(104)45(76)35-91)65(105)85-56(36(2)3)72(112)90-34-43(96)30-49(90)66(106)86-59(40(7)94)70(110)87-60(41(8)95)73(113)89-27-25-51(98)62(89)71(111)88-61(52(99)32-53(77)100)67(107)78-33-55(102)84-58(39(6)93)69(109)80-46(22-20-26-75)74(114)115-44/h23-24,28,36-41,43-46,48-49,51-52,56-62,91-99H,9-22,25-27,29-35,75-76H2,1-8H3,(H2,77,100)(H,78,107)(H,79,108)(H,80,109)(H,81,104)(H,82,103)(H,83,101)(H,84,102)(H,85,105)(H,86,106)(H,87,110)(H,88,111)/t37-,38-,39-,40-,41-,43-,44-,45+,46+,48+,49+,51+,52-,56+,57-,58-,59-,60+,61+,62+/m1/s1
• InChIKey: ZLZKEXQNLAPMTQ-OLGPIZLRSA-N
• XLogP: -7.21
• TPSA: 664.22 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.88
LogP ≤ 5	-7.21
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide?

The IUPAC name of (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide (CID 177442588) is (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide.

What is the SMILES notation for (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide?

The canonical SMILES for (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide is CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)[C@@H](N)CO)c2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1.

What is the InChIKey of (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide?

The InChIKey is ZLZKEXQNLAPMTQ-OLGPIZLRSA-N. The full InChI is InChI=1S/C74H122N16O25/c1-9-10-11-12-13-14-15-16-17-18-19-21-44-31-54(101)83-57(38(5)92)68(108)79-37(4)63(103)82-48(29-42-23-24-50(97)47(28-42)81-64(104)45(76)35-91)65(105)85-56(36(2)3)72(112)90-34-43(96)30-49(90)66(106)86-59(40(7)94)70(110)87-60(41(8)95)73(113)89-27-25-51(98)62(89)71(111)88-61(52(99)32-53(77)100)67(107)78-33-55(102)84-58(39(6)93)69(109)80-46(22-20-26-75)74(114)115-44/h23-24,28,36-41,43-46,48-49,51-52,56-62,91-99H,9-22,25-27,29-35,75-76H2,1-8H3,(H2,77,100)(H,78,107)(H,79,108)(H,80,109)(H,81,104)(H,82,103)(H,83,101)(H,84,102)(H,85,105)(H,86,106)(H,87,110)(H,88,111)/t37-,38-,39-,40-,41-,43-,44-,45+,46+,48+,49+,51+,52-,56+,57-,58-,59-,60+,61+,62+/m1/s1.

What are the key properties of (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide?

(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide has a molecular weight of 1635.88 g/mol, XLogP of -7.21, 28 rotatable bonds, 23 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[[3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxyphenyl]methyl]-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide is sourced from PubChem (CID 177442588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).