3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate

C123H198O15 — CID 165373721

About 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate

3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate (PubChem CID 165373721) has the molecular formula C123H198O15 and a molecular weight of 1916.92 g/mol. Its IUPAC name is 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate.

Molecular Properties

• Compound Name: 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate
• PubChem CID: 165373721
• Molecular Formula: C123H198O15
• Molecular Weight: 1916.92 g/mol
• Exact Mass: 1915.47
• IUPAC Name: 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate
• SMILES: C=CC(=O)OCCCc1cc2c(OCCCCCCCCCCCCCCCCC)c(c1)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCCCCCCCCCCCCC)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCCCCCCCCCCCCC)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCCCCCCCCCCCCC)C2
• InChI: InChI=1S/C123H198O15/c1-9-14-18-22-26-30-34-38-42-46-50-54-58-62-66-78-135-120-108-89-104(74-70-82-131-116(127)13-5)90-109(120)98-111-92-106(76-72-84-133-118(129)87-102(7)125)94-113(122(111)137-80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-11-3)100-115-96-107(77-73-85-134-119(130)88-103(8)126)95-114(123(115)138-81-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-4)99-112-93-105(75-71-83-132-117(128)86-101(6)124)91-110(97-108)121(112)136-79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-10-2/h13,89-96H,5,9-12,14-88,97-100H2,1-4,6-8H3
• InChIKey: LGQFOVLZXNYCTQ-UHFFFAOYSA-N
• XLogP: 33.39
• TPSA: 193.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 91
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.92
LogP ≤ 5	33.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate?

The IUPAC name of 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate (CID 165373721) is 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate.

What is the SMILES notation for 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate?

The canonical SMILES for 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate is C=CC(=O)OCCCc1cc2c(OCCCCCCCCCCCCCCCCC)c(c1)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCCCCCCCCCCCCC)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCCCCCCCCCCCCC)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCCCCCCCCCCCCC)C2.

What is the InChIKey of 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate?

The InChIKey is LGQFOVLZXNYCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H198O15/c1-9-14-18-22-26-30-34-38-42-46-50-54-58-62-66-78-135-120-108-89-104(74-70-82-131-116(127)13-5)90-109(120)98-111-92-106(76-72-84-133-118(129)87-102(7)125)94-113(122(111)137-80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-11-3)100-115-96-107(77-73-85-134-119(130)88-103(8)126)95-114(123(115)138-81-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-4)99-112-93-105(75-71-83-132-117(128)86-101(6)124)91-110(97-108)121(112)136-79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-10-2/h13,89-96H,5,9-12,14-88,97-100H2,1-4,6-8H3.

What are the key properties of 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate?

3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate has a molecular weight of 1916.92 g/mol, XLogP of 33.39, 91 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[25,26,27,28-tetra(heptadecoxy)-11,17-bis[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-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]propyl 3-oxobutanoate is sourced from PubChem (CID 165373721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).