octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)

C162H244In2N16Na8O54 — CID 162301345

About octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)

octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide) (PubChem CID 162301345) has the molecular formula C162H244In2N16Na8O54 and a molecular weight of 3693.35 g/mol. Its IUPAC name is octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide).

Molecular Properties

• Compound Name: octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)
• PubChem CID: 162301345
• Molecular Formula: C162H244In2N16Na8O54
• Molecular Weight: 3693.35 g/mol
• Exact Mass: 3691.41
• IUPAC Name: octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)
• SMILES: C[CH-]C(CC(C)(C)CC[CH-]C(CC(C)(C)CC[CH-]C(CC(C)(C)C)C(=O)NCCCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[In](OC(=O)C2)OC(=O)C3)C(=O)NCc1c[c-]c(O)cc1)C(=O)CCCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](CC(=O)C[C@@H](CCC(=O)O)C(C)=O)C(=O)O)C(=O)O.C[CH-]C(CC(C)(C)CC[CH-]C(CC(C)(C)CC[CH-]C(CC(C)(C)C)C(=O)NCCCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[In](OC(=O)C2)OC(=O)C3)C(=O)NCc1c[c-]c(O)cc1)C(=O)NCCCCC(CC(=O)C[C@@H](CCC(=O)O)C(C)=O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C85H138N8O21.C69H112N8O17.8CO2.2In.8Na/c1-10-63(72(98)29-16-13-14-24-65(81(111)112)51-70(96)28-15-11-12-17-30-73(99)86-39-19-18-25-66(82(113)114)52-71(97)50-64(61(2)94)33-36-75(101)102)54-84(6,7)37-23-27-68(80(110)89-56-62-31-34-69(95)35-32-62)55-85(8,9)38-22-26-67(53-83(3,4)5)79(109)88-41-21-20-40-87-74(100)57-90-42-44-91(58-76(103)104)46-48-93(60-78(107)108)49-47-92(45-43-90)59-77(105)106;1-10-51(63(90)71-29-12-11-17-53(66(93)94)40-57(80)39-52(49(2)78)22-25-59(82)83)42-68(6,7)26-16-19-55(65(92)73-44-50-20-23-56(79)24-21-50)43-69(8,9)27-15-18-54(41-67(3,4)5)64(91)72-30-14-13-28-70-58(81)45-74-31-33-75(46-60(84)85)35-37-77(48-62(88)89)38-36-76(34-32-74)47-61(86)87;8*2-1-3;;;;;;;;;;/h10,26-27,31-32,34,63-68,95H,11-25,28-30,33,36-60H2,1-9H3,(H,86,99)(H,87,100)(H,88,109)(H,89,110)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,111,112)(H,113,114);10,18-21,23,51-55,79H,11-17,22,25-48H2,1-9H3,(H,70,81)(H,71,90)(H,72,91)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,93,94);;;;;;;;;;;;;;;;;;/q2*-4;;;;;;;;;2*+3;8*+1/p-6/t63?,64-,65?,66-,67?,68?;51?,52-,53?,54?,55?;;;;;;;;;;;;;;;;;;/m11................../s1
• InChIKey: YGEBOUXYPWEEHX-NVUQJJIXSA-H
• XLogP: -14.31
• TPSA: 1019.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 57
• Rotatable Bonds: 96
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3693.35
LogP ≤ 5	-14.31
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	57

Frequently Asked Questions

What is the IUPAC name of octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)?

The IUPAC name of octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide) (CID 162301345) is octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide).

What is the SMILES notation for octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)?

The canonical SMILES for octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide) is C[CH-]C(CC(C)(C)CC[CH-]C(CC(C)(C)CC[CH-]C(CC(C)(C)C)C(=O)NCCCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[In](OC(=O)C2)OC(=O)C3)C(=O)NCc1c[c-]c(O)cc1)C(=O)CCCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](CC(=O)C[C@@H](CCC(=O)O)C(C)=O)C(=O)O)C(=O)O.C[CH-]C(CC(C)(C)CC[CH-]C(CC(C)(C)CC[CH-]C(CC(C)(C)C)C(=O)NCCCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[In](OC(=O)C2)OC(=O)C3)C(=O)NCc1c[c-]c(O)cc1)C(=O)NCCCCC(CC(=O)C[C@@H](CCC(=O)O)C(C)=O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)?

The InChIKey is YGEBOUXYPWEEHX-NVUQJJIXSA-H. The full InChI is InChI=1S/C85H138N8O21.C69H112N8O17.8CO2.2In.8Na/c1-10-63(72(98)29-16-13-14-24-65(81(111)112)51-70(96)28-15-11-12-17-30-73(99)86-39-19-18-25-66(82(113)114)52-71(97)50-64(61(2)94)33-36-75(101)102)54-84(6,7)37-23-27-68(80(110)89-56-62-31-34-69(95)35-32-62)55-85(8,9)38-22-26-67(53-83(3,4)5)79(109)88-41-21-20-40-87-74(100)57-90-42-44-91(58-76(103)104)46-48-93(60-78(107)108)49-47-92(45-43-90)59-77(105)106;1-10-51(63(90)71-29-12-11-17-53(66(93)94)40-57(80)39-52(49(2)78)22-25-59(82)83)42-68(6,7)26-16-19-55(65(92)73-44-50-20-23-56(79)24-21-50)43-69(8,9)27-15-18-54(41-67(3,4)5)64(91)72-30-14-13-28-70-58(81)45-74-31-33-75(46-60(84)85)35-37-77(48-62(88)89)38-36-76(34-32-74)47-61(86)87;8*2-1-3;;;;;;;;;;/h10,26-27,31-32,34,63-68,95H,11-25,28-30,33,36-60H2,1-9H3,(H,86,99)(H,87,100)(H,88,109)(H,89,110)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,111,112)(H,113,114);10,18-21,23,51-55,79H,11-17,22,25-48H2,1-9H3,(H,70,81)(H,71,90)(H,72,91)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,93,94);;;;;;;;;;;;;;;;;;/q2*-4;;;;;;;;;2*+3;8*+1/p-6/t63?,64-,65?,66-,67?,68?;51?,52-,53?,54?,55?;;;;;;;;;;;;;;;;;;/m11................../s1.

What are the key properties of octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)?

octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide) has a molecular weight of 3693.35 g/mol, XLogP of -14.31, 96 rotatable bonds, 15 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide) is sourced from PubChem (CID 162301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).