16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid

C77H113N9O26 — CID 90296620

IUPAC16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
SMILESC/C(=C\C(C)CCCCC(=O)NC(C)C(=O)NCC1NC(=O)C(C(=O)O)NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC1=O)C1OC2C=CC1OC(=O)/C=C/C=C/C=C/C1OC3CC1OC(/C=C/CC1OC(CC(O)C1C)C(O)C(O)/C=C/CC/C=C/C2)C3C
InChIInChI=1S/C77H113N9O26/c1-38(2)46-32-51(91)48(37-87)83-72(101)47(82-76(105)64(77(106)107)86-73(102)52(92)36-80-74(103)62(44(8)88)84-75(104)63(85-71(46)100)66(96)67(97)69(78)98)35-79-70(99)43(7)81-60(93)27-19-18-21-39(3)31-40(4)68-56-30-29-45(108-68)22-14-10-9-11-15-23-49(89)65(95)59-33-50(90)41(5)53(110-59)25-20-26-54-42(6)57-34-58(109-54)55(111-57)24-16-12-13-17-28-61(94)112-56/h10,12-17,20,23-24,26,28-31,38-39,41-50,52-59,62-68,87-90,92,95-97H,9,11,18-19,21-22,25,27,32-37H2,1-8H3,(H2,78,98)(H,79,99)(H,80,103)(H,81,93)(H,82,105)(H,83,101)(H,84,104)(H,85,100)(H,86,102)(H,106,107)/b13-12+,14-10+,23-15+,24-16+,26-20+,28-17+,40-31+
InChIKeyREZYHCWAJDDCQJ-QTOPKLGXSA-N
MW1580.79 g/mol
LogP-2.86
Rot. Bonds18

About 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid

16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid (PubChem CID 90296620) has the molecular formula C77H113N9O26 and a molecular weight of 1580.79 g/mol. Its IUPAC name is 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid.

Molecular Properties

Compound Name16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
PubChem CID90296620
Molecular FormulaC77H113N9O26
Molecular Weight1580.79 g/mol
Exact Mass1579.78
IUPAC Name16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
SMILESC/C(=C\C(C)CCCCC(=O)NC(C)C(=O)NCC1NC(=O)C(C(=O)O)NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC1=O)C1OC2C=CC1OC(=O)/C=C/C=C/C=C/C1OC3CC1OC(/C=C/CC1OC(CC(O)C1C)C(O)C(O)/C=C/CC/C=C/C2)C3C
InChIInChI=1S/C77H113N9O26/c1-38(2)46-32-51(91)48(37-87)83-72(101)47(82-76(105)64(77(106)107)86-73(102)52(92)36-80-74(103)62(44(8)88)84-75(104)63(85-71(46)100)66(96)67(97)69(78)98)35-79-70(99)43(7)81-60(93)27-19-18-21-39(3)31-40(4)68-56-30-29-45(108-68)22-14-10-9-11-15-23-49(89)65(95)59-33-50(90)41(5)53(110-59)25-20-26-54-42(6)57-34-58(109-54)55(111-57)24-16-12-13-17-28-61(94)112-56/h10,12-17,20,23-24,26,28-31,38-39,41-50,52-59,62-68,87-90,92,95-97H,9,11,18-19,21-22,25,27,32-37H2,1-8H3,(H2,78,98)(H,79,99)(H,80,103)(H,81,93)(H,82,105)(H,83,101)(H,84,104)(H,85,100)(H,86,102)(H,106,107)/b13-12+,14-10+,23-15+,24-16+,26-20+,28-17+,40-31+
InChIKeyREZYHCWAJDDCQJ-QTOPKLGXSA-N
XLogP-2.86
TPSA555.32 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.79
LogP ≤ 5-2.86
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?
The IUPAC name of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid (CID 90296620) is 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid.
What is the SMILES notation for 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?
The canonical SMILES for 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid is C/C(=C\C(C)CCCCC(=O)NC(C)C(=O)NCC1NC(=O)C(C(=O)O)NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC1=O)C1OC2C=CC1OC(=O)/C=C/C=C/C=C/C1OC3CC1OC(/C=C/CC1OC(CC(O)C1C)C(O)C(O)/C=C/CC/C=C/C2)C3C.
What is the InChIKey of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?
The InChIKey is REZYHCWAJDDCQJ-QTOPKLGXSA-N. The full InChI is InChI=1S/C77H113N9O26/c1-38(2)46-32-51(91)48(37-87)83-72(101)47(82-76(105)64(77(106)107)86-73(102)52(92)36-80-74(103)62(44(8)88)84-75(104)63(85-71(46)100)66(96)67(97)69(78)98)35-79-70(99)43(7)81-60(93)27-19-18-21-39(3)31-40(4)68-56-30-29-45(108-68)22-14-10-9-11-15-23-49(89)65(95)59-33-50(90)41(5)53(110-59)25-20-26-54-42(6)57-34-58(109-54)55(111-57)24-16-12-13-17-28-61(94)112-56/h10,12-17,20,23-24,26,28-31,38-39,41-50,52-59,62-68,87-90,92,95-97H,9,11,18-19,21-22,25,27,32-37H2,1-8H3,(H2,78,98)(H,79,99)(H,80,103)(H,81,93)(H,82,105)(H,83,101)(H,84,104)(H,85,100)(H,86,102)(H,106,107)/b13-12+,14-10+,23-15+,24-16+,26-20+,28-17+,40-31+.
What are the key properties of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?
16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid has a molecular weight of 1580.79 g/mol, XLogP of -2.86, 18 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid is sourced from PubChem (CID 90296620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).