16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid

C66H94N10O26 — CID 90294666

About 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid (PubChem CID 90294666) has the molecular formula C66H94N10O26 and a molecular weight of 1443.52 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-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-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-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
• PubChem CID: 90294666
• Molecular Formula: C66H94N10O26
• Molecular Weight: 1443.52 g/mol
• Exact Mass: 1442.63
• 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-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-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(c(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)c(O)c4c3C2=O)NC1=O
• InChI: InChI=1S/C66H94N10O26/c1-23(2)34-18-37(80)36(22-78)72-60(94)35(71-64(98)46(65(99)100)76-61(95)38(81)20-69-62(96)42(32(11)79)73-63(97)45(75-59(34)93)52(87)53(88)56(67)90)19-68-58(92)31(10)70-43-44-51(86)40-39(50(43)85)41-54(30(9)49(40)84)102-66(12,55(41)89)101-17-16-33(21-77)27(6)26(5)28(7)48(83)29(8)47(82)24(3)14-13-15-25(4)57(91)74-44/h13-17,23-24,26-29,31-36,38,42,45-48,52-53,70,77-79,81-88H,18-22H2,1-12H3,(H2,67,90)(H,68,92)(H,69,96)(H,71,98)(H,72,94)(H,73,97)(H,74,91)(H,75,93)(H,76,95)(H,99,100)/b14-13+,17-16+,25-15-/t24-,26+,27-,28-,29+,31?,32?,33+,34?,35?,36?,38?,42?,45?,46?,47-,48-,52?,53?,66-/m0/s1
• InChIKey: KHSMBUGEKUHTAX-OPRONKCVSA-N
• XLogP: -4.22
• TPSA: 600.35 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.52
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid (CID 90294666) is 16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-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(c(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)c(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-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid?

The InChIKey is KHSMBUGEKUHTAX-OPRONKCVSA-N. The full InChI is InChI=1S/C66H94N10O26/c1-23(2)34-18-37(80)36(22-78)72-60(94)35(71-64(98)46(65(99)100)76-61(95)38(81)20-69-62(96)42(32(11)79)73-63(97)45(75-59(34)93)52(87)53(88)56(67)90)19-68-58(92)31(10)70-43-44-51(86)40-39(50(43)85)41-54(30(9)49(40)84)102-66(12,55(41)89)101-17-16-33(21-77)27(6)26(5)28(7)48(83)29(8)47(82)24(3)14-13-15-25(4)57(91)74-44/h13-17,23-24,26-29,31-36,38,42,45-48,52-53,70,77-79,81-88H,18-22H2,1-12H3,(H2,67,90)(H,68,92)(H,69,96)(H,71,98)(H,72,94)(H,73,97)(H,74,91)(H,75,93)(H,76,95)(H,99,100)/b14-13+,17-16+,25-15-/t24-,26+,27-,28-,29+,31?,32?,33+,34?,35?,36?,38?,42?,45?,46?,47-,48-,52?,53?,66-/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-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-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)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid has a molecular weight of 1443.52 g/mol, XLogP of -4.22, 13 rotatable bonds, 22 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-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid is sourced from PubChem (CID 90294666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).