5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid

C57H76N4O10 — CID 50915612

About 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid

5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid (PubChem CID 50915612) has the molecular formula C57H76N4O10 and a molecular weight of 977.25 g/mol. Its IUPAC name is 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid
• PubChem CID: 50915612
• Molecular Formula: C57H76N4O10
• Molecular Weight: 977.25 g/mol
• Exact Mass: 976.56
• IUPAC Name: 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid
• SMILES: CCCOc1c2cc(NC(=O)CCC)cc1Cc1cc(NC(=O)CCC)cc(c1OCCC)Cc1cc(NC(=O)CCCC(=O)O)cc(c1OCCC)Cc1cc(NC(=O)CCC)cc(c1OCCC)C2
• InChI: InChI=1S/C57H76N4O10/c1-8-16-49(62)58-45-29-37-25-39-31-46(59-50(63)17-9-2)33-41(55(39)69-22-12-5)27-43-35-48(61-52(65)19-15-20-53(66)67)36-44(57(43)71-24-14-7)28-42-34-47(60-51(64)18-10-3)32-40(56(42)70-23-13-6)26-38(30-45)54(37)68-21-11-4/h29-36H,8-28H2,1-7H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)(H,66,67)
• InChIKey: RFTXSNXYBKPYSX-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 190.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.25
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid?

The IUPAC name of 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid (CID 50915612) is 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid.

What is the SMILES notation for 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid?

The canonical SMILES for 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid is CCCOc1c2cc(NC(=O)CCC)cc1Cc1cc(NC(=O)CCC)cc(c1OCCC)Cc1cc(NC(=O)CCCC(=O)O)cc(c1OCCC)Cc1cc(NC(=O)CCC)cc(c1OCCC)C2.

What is the InChIKey of 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid?

The InChIKey is RFTXSNXYBKPYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H76N4O10/c1-8-16-49(62)58-45-29-37-25-39-31-46(59-50(63)17-9-2)33-41(55(39)69-22-12-5)27-43-35-48(61-52(65)19-15-20-53(66)67)36-44(57(43)71-24-14-7)28-42-34-47(60-51(64)18-10-3)32-40(56(42)70-23-13-6)26-38(30-45)54(37)68-21-11-4/h29-36H,8-28H2,1-7H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)(H,66,67).

What are the key properties of 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid?

5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid has a molecular weight of 977.25 g/mol, XLogP of 11.93, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid is sourced from PubChem (CID 50915612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).