ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate

C72H76N4O10 — CID 101393582

About ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate

ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate (PubChem CID 101393582) has the molecular formula C72H76N4O10 and a molecular weight of 1157.42 g/mol. Its IUPAC name is ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate
• PubChem CID: 101393582
• Molecular Formula: C72H76N4O10
• Molecular Weight: 1157.42 g/mol
• Exact Mass: 1156.56
• IUPAC Name: ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)c1cc2c(OCc3cccc(-c4cccc(C)n4)n3)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(=O)CCC(=O)OCC)cc(c1OCc1cccc(-c3cccc(C)n3)n1)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C72H76N4O10/c1-11-83-65(79)27-25-63(77)45-29-51-33-47-37-55(71(5,6)7)39-49(67(47)81)35-53-31-46(64(78)26-28-66(80)84-12-2)32-54(70(53)86-42-58-20-16-24-62(76-58)60-22-14-18-44(4)74-60)36-50-40-56(72(8,9)10)38-48(68(50)82)34-52(30-45)69(51)85-41-57-19-15-23-61(75-57)59-21-13-17-43(3)73-59/h13-24,29-32,37-40,81-82H,11-12,25-28,33-36,41-42H2,1-10H3
• InChIKey: TXQIYIBPGZDOFU-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 197.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.42
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate?

The IUPAC name of ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate (CID 101393582) is ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc2c(OCc3cccc(-c4cccc(C)n4)n3)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(=O)CCC(=O)OCC)cc(c1OCc1cccc(-c3cccc(C)n3)n1)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate?

The InChIKey is TXQIYIBPGZDOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N4O10/c1-11-83-65(79)27-25-63(77)45-29-51-33-47-37-55(71(5,6)7)39-49(67(47)81)35-53-31-46(64(78)26-28-66(80)84-12-2)32-54(70(53)86-42-58-20-16-24-62(76-58)60-22-14-18-44(4)74-60)36-50-40-56(72(8,9)10)38-48(68(50)82)34-52(30-45)69(51)85-41-57-19-15-23-61(75-57)59-21-13-17-43(3)73-59/h13-24,29-32,37-40,81-82H,11-12,25-28,33-36,41-42H2,1-10H3.

What are the key properties of ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate?

ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate has a molecular weight of 1157.42 g/mol, XLogP of 14.11, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-4-oxobutanoate is sourced from PubChem (CID 101393582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).