(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[(3-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

C71H117N15O23 — CID 177445602

IUPAC(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[(3-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
SMILESCCCCCCCCCCCCC[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(N)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
InChIInChI=1S/C71H117N15O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-43-31-52(96)79-55(37(5)87)65(102)76-36(4)61(98)78-46(29-41-23-24-48(92)44(73)28-41)62(99)81-54(35(2)3)69(106)86-34-42(91)30-47(86)63(100)82-57(39(7)89)67(104)83-58(40(8)90)70(107)85-27-25-49(93)60(85)68(105)84-59(50(94)32-51(74)95)64(101)75-33-53(97)80-56(38(6)88)66(103)77-45(22-20-26-72)71(108)109-43/h23-24,28,35-40,42-43,45-47,49-50,54-60,87-94H,9-22,25-27,29-34,72-73H2,1-8H3,(H2,74,95)(H,75,101)(H,76,102)(H,77,103)(H,78,98)(H,79,96)(H,80,97)(H,81,99)(H,82,100)(H,83,104)(H,84,105)/t36-,37-,38-,39-,40-,42-,43-,45+,46+,47+,49+,50-,54+,55-,56-,57-,58+,59+,60+/m1/s1
InChIKeyJGORMEIXOJBJGQ-UKBDGEMVSA-N
MW1548.80 g/mol
LogP-5.89
Rot. Bonds25

About (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[(3-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-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 177445602) has the molecular formula C71H117N15O23 and a molecular weight of 1548.80 g/mol. Its IUPAC name is (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[(3-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-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 CID177445602
Molecular FormulaC71H117N15O23
Molecular Weight1548.80 g/mol
Exact Mass1547.84
IUPAC Name(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[(3-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
SMILESCCCCCCCCCCCCC[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(N)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
InChIInChI=1S/C71H117N15O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-43-31-52(96)79-55(37(5)87)65(102)76-36(4)61(98)78-46(29-41-23-24-48(92)44(73)28-41)62(99)81-54(35(2)3)69(106)86-34-42(91)30-47(86)63(100)82-57(39(7)89)67(104)83-58(40(8)90)70(107)85-27-25-49(93)60(85)68(105)84-59(50(94)32-51(74)95)64(101)75-33-53(97)80-56(38(6)88)66(103)77-45(22-20-26-72)71(108)109-43/h23-24,28,35-40,42-43,45-47,49-50,54-60,87-94H,9-22,25-27,29-34,72-73H2,1-8H3,(H2,74,95)(H,75,101)(H,76,102)(H,77,103)(H,78,98)(H,79,96)(H,80,97)(H,81,99)(H,82,100)(H,83,104)(H,84,105)/t36-,37-,38-,39-,40-,42-,43-,45+,46+,47+,49+,50-,54+,55-,56-,57-,58+,59+,60+/m1/s1
InChIKeyJGORMEIXOJBJGQ-UKBDGEMVSA-N
XLogP-5.89
TPSA614.89 Ų
H-Bond Donors21
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.80
LogP ≤ 5-5.89
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[(3-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 with MolForge

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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-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-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 177445602) is (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-18-[(3-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-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-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(N)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-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 JGORMEIXOJBJGQ-UKBDGEMVSA-N. The full InChI is InChI=1S/C71H117N15O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-43-31-52(96)79-55(37(5)87)65(102)76-36(4)61(98)78-46(29-41-23-24-48(92)44(73)28-41)62(99)81-54(35(2)3)69(106)86-34-42(91)30-47(86)63(100)82-57(39(7)89)67(104)83-58(40(8)90)70(107)85-27-25-49(93)60(85)68(105)84-59(50(94)32-51(74)95)64(101)75-33-53(97)80-56(38(6)88)66(103)77-45(22-20-26-72)71(108)109-43/h23-24,28,35-40,42-43,45-47,49-50,54-60,87-94H,9-22,25-27,29-34,72-73H2,1-8H3,(H2,74,95)(H,75,101)(H,76,102)(H,77,103)(H,78,98)(H,79,96)(H,80,97)(H,81,99)(H,82,100)(H,83,104)(H,84,105)/t36-,37-,38-,39-,40-,42-,43-,45+,46+,47+,49+,50-,54+,55-,56-,57-,58+,59+,60+/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-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-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 1548.80 g/mol, XLogP of -5.89, 25 rotatable bonds, 21 hydrogen bond donors, and 25 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-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 177445602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).