(3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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

C72H118N14O23 — CID 73348512

IUPAC(3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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(OC)cc2)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/C72H118N14O23/c1-10-11-12-13-14-15-16-17-18-19-20-22-46-33-53(95)79-56(39(5)87)66(101)76-38(4)62(97)78-48(31-43-24-26-45(108-9)27-25-43)63(98)81-55(37(2)3)70(105)86-36-44(91)32-49(86)64(99)82-58(41(7)89)68(103)83-59(42(8)90)71(106)85-30-28-50(92)61(85)69(104)84-60(51(93)34-52(74)94)65(100)75-35-54(96)80-57(40(6)88)67(102)77-47(23-21-29-73)72(107)109-46/h24-27,37-42,44,46-51,55-61,87-93H,10-23,28-36,73H2,1-9H3,(H2,74,94)(H,75,100)(H,76,101)(H,77,102)(H,78,97)(H,79,95)(H,80,96)(H,81,98)(H,82,99)(H,83,103)(H,84,104)/t38-,39-,40-,41-,42-,44-,46-,47+,48+,49+,50+,51-,55+,56+,57+,58+,59+,60+,61+/m1/s1
InChIKeyGYKNCGOPWBYWIE-ZCUTVTTISA-N
MW1547.81 g/mol
LogP-5.17
Rot. Bonds26

About (3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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 73348512) has the molecular formula C72H118N14O23 and a molecular weight of 1547.81 g/mol. Its IUPAC name is (3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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 CID73348512
Molecular FormulaC72H118N14O23
Molecular Weight1547.81 g/mol
Exact Mass1546.85
IUPAC Name(3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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(OC)cc2)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/C72H118N14O23/c1-10-11-12-13-14-15-16-17-18-19-20-22-46-33-53(95)79-56(39(5)87)66(101)76-38(4)62(97)78-48(31-43-24-26-45(108-9)27-25-43)63(98)81-55(37(2)3)70(105)86-36-44(91)32-49(86)64(99)82-58(41(7)89)68(103)83-59(42(8)90)71(106)85-30-28-50(92)61(85)69(104)84-60(51(93)34-52(74)94)65(100)75-35-54(96)80-57(40(6)88)67(102)77-47(23-21-29-73)72(107)109-46/h24-27,37-42,44,46-51,55-61,87-93H,10-23,28-36,73H2,1-9H3,(H2,74,94)(H,75,100)(H,76,101)(H,77,102)(H,78,97)(H,79,95)(H,80,96)(H,81,98)(H,82,99)(H,83,103)(H,84,104)/t38-,39-,40-,41-,42-,44-,46-,47+,48+,49+,50+,51-,55+,56+,57+,58+,59+,60+,61+/m1/s1
InChIKeyGYKNCGOPWBYWIE-ZCUTVTTISA-N
XLogP-5.17
TPSA577.87 Ų
H-Bond Donors19
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.81
LogP ≤ 5-5.17
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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 73348512) is (3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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(OC)cc2)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,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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 GYKNCGOPWBYWIE-ZCUTVTTISA-N. The full InChI is InChI=1S/C72H118N14O23/c1-10-11-12-13-14-15-16-17-18-19-20-22-46-33-53(95)79-56(39(5)87)66(101)76-38(4)62(97)78-48(31-43-24-26-45(108-9)27-25-43)63(98)81-55(37(2)3)70(105)86-36-44(91)32-49(86)64(99)82-58(41(7)89)68(103)83-59(42(8)90)71(106)85-30-28-50(92)61(85)69(104)84-60(51(93)34-52(74)94)65(100)75-35-54(96)80-57(40(6)88)67(102)77-47(23-21-29-73)72(107)109-46/h24-27,37-42,44,46-51,55-61,87-93H,10-23,28-36,73H2,1-9H3,(H2,74,94)(H,75,100)(H,76,101)(H,77,102)(H,78,97)(H,79,95)(H,80,96)(H,81,98)(H,82,99)(H,83,103)(H,84,104)/t38-,39-,40-,41-,42-,44-,46-,47+,48+,49+,50+,51-,55+,56+,57+,58+,59+,60+,61+/m1/s1.
What are the key properties of (3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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 1547.81 g/mol, XLogP of -5.17, 26 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S,6S,9S,11R,15S,18S,21R,24S,28R,31S,34S,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-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 73348512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).