16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid

C68H96N10O27 — CID 90294662

About 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid (PubChem CID 90294662) has the molecular formula C68H96N10O27 and a molecular weight of 1485.56 g/mol. Its IUPAC name is 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid.

Molecular Properties

• Compound Name: 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
• PubChem CID: 90294662
• Molecular Formula: C68H96N10O27
• Molecular Weight: 1485.56 g/mol
• Exact Mass: 1484.64
• IUPAC Name: 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)NC(C)C(=O)NCC5NC(=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)NC5=O)c4c3C2=O)NC1=O
• InChI: InChI=1S/C68H96N10O27/c1-25(2)36-18-40(82)39(23-80)75-62(96)38(74-66(100)49(67(101)102)78-63(97)41(83)21-71-64(98)47(34(11)81)76-65(99)48(77-61(36)95)54(89)55(90)58(69)92)20-70-60(94)33(10)72-43(84)24-103-42-19-37-53(88)45-44(42)46-56(32(9)52(45)87)105-68(12,57(46)91)104-17-16-35(22-79)29(6)28(5)30(7)51(86)31(8)50(85)26(3)14-13-15-27(4)59(93)73-37/h13-17,19,25-26,28-31,33-36,38-39,41,47-51,54-55,79-81,83,85-90H,18,20-24H2,1-12H3,(H2,69,92)(H,70,94)(H,71,98)(H,72,84)(H,73,93)(H,74,100)(H,75,96)(H,76,99)(H,77,95)(H,78,97)(H,101,102)/b14-13+,17-16+,27-15-/t26-,28+,29-,30-,31+,33?,34?,35+,36?,38?,39?,41?,47?,48?,49?,50-,51-,54?,55?,68-/m0/s1
• InChIKey: VHMSXXSQGHUHIU-FRYQBNKUSA-N
• XLogP: -4.84
• TPSA: 606.42 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.56
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid (CID 90294662) is 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)NC(C)C(=O)NCC5NC(=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)NC5=O)c4c3C2=O)NC1=O.

What is the InChIKey of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?

The InChIKey is VHMSXXSQGHUHIU-FRYQBNKUSA-N. The full InChI is InChI=1S/C68H96N10O27/c1-25(2)36-18-40(82)39(23-80)75-62(96)38(74-66(100)49(67(101)102)78-63(97)41(83)21-71-64(98)47(34(11)81)76-65(99)48(77-61(36)95)54(89)55(90)58(69)92)20-70-60(94)33(10)72-43(84)24-103-42-19-37-53(88)45-44(42)46-56(32(9)52(45)87)105-68(12,57(46)91)104-17-16-35(22-79)29(6)28(5)30(7)51(86)31(8)50(85)26(3)14-13-15-27(4)59(93)73-37/h13-17,19,25-26,28-31,33-36,38-39,41,47-51,54-55,79-81,83,85-90H,18,20-24H2,1-12H3,(H2,69,92)(H,70,94)(H,71,98)(H,72,84)(H,73,93)(H,74,100)(H,75,96)(H,76,99)(H,77,95)(H,78,97)(H,101,102)/b14-13+,17-16+,27-15-/t26-,28+,29-,30-,31+,33?,34?,35+,36?,38?,39?,41?,47?,48?,49?,50-,51-,54?,55?,68-/m0/s1.

What are the key properties of 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid has a molecular weight of 1485.56 g/mol, XLogP of -4.84, 15 rotatable bonds, 21 hydrogen bond donors, and 26 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)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid is sourced from PubChem (CID 90294662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).