2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate

C150H188O35 — CID 167538577

About 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate

2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate (PubChem CID 167538577) has the molecular formula C150H188O35 and a molecular weight of 2551.12 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate
• PubChem CID: 167538577
• Molecular Formula: C150H188O35
• Molecular Weight: 2551.12 g/mol
• Exact Mass: 2549.29
• IUPAC Name: 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate
• SMILES: C=CC(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)CC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)C2.C=CC(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)CC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)CC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)C2
• InChI: InChI=1S/C76H96O18.C74H92O17/c1-9-17-21-25-65(79)51-37-55-45-56-38-52(66(80)26-22-18-10-2)40-58(74(56)92-34-30-88-70(84)16-8)47-60-42-54(68(82)28-24-20-12-4)44-62(76(60)94-36-32-90-72(86)50-64(78)14-6)48-61-43-53(67(81)27-23-19-11-3)41-59(75(61)93-35-31-89-71(85)49-63(77)13-5)46-57(39-51)73(55)91-33-29-87-69(83)15-7;1-9-17-21-25-63(76)50-37-54-45-56-39-51(64(77)26-22-18-10-2)41-58(72(56)89-34-30-85-68(81)15-7)47-60-43-53(66(79)28-24-20-12-4)44-61(74(60)91-36-32-87-70(83)49-62(75)13-5)48-59-42-52(65(78)27-23-19-11-3)40-57(73(59)90-35-31-86-69(82)16-8)46-55(38-50)71(54)88-33-29-84-67(80)14-6/h15-16,37-44H,7-14,17-36,45-50H2,1-6H3;14-16,37-44H,6-13,17-36,45-49H2,1-5H3
• InChIKey: AWIJGYQJLBRWBL-UHFFFAOYSA-N
• XLogP: 28.24
• TPSA: 472.01 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 86
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.12
LogP ≤ 5	28.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

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 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate?

The IUPAC name of 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate (CID 167538577) is 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate.

What is the SMILES notation for 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate?

The canonical SMILES for 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate is C=CC(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)CC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)C2.C=CC(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)CC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)CC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)C2.

What is the InChIKey of 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate?

The InChIKey is AWIJGYQJLBRWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H96O18.C74H92O17/c1-9-17-21-25-65(79)51-37-55-45-56-38-52(66(80)26-22-18-10-2)40-58(74(56)92-34-30-88-70(84)16-8)47-60-42-54(68(82)28-24-20-12-4)44-62(76(60)94-36-32-90-72(86)50-64(78)14-6)48-61-43-53(67(81)27-23-19-11-3)41-59(75(61)93-35-31-89-71(85)49-63(77)13-5)46-57(39-51)73(55)91-33-29-87-69(83)15-7;1-9-17-21-25-63(76)50-37-54-45-56-39-51(64(77)26-22-18-10-2)41-58(72(56)89-34-30-85-68(81)15-7)47-60-43-53(66(79)28-24-20-12-4)44-61(74(60)91-36-32-87-70(83)49-62(75)13-5)48-59-42-52(65(78)27-23-19-11-3)40-57(73(59)90-35-31-86-69(82)16-8)46-55(38-50)71(54)88-33-29-84-67(80)14-6/h15-16,37-44H,7-14,17-36,45-50H2,1-6H3;14-16,37-44H,6-13,17-36,45-49H2,1-5H3.

What are the key properties of 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate?

2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate has a molecular weight of 2551.12 g/mol, XLogP of 28.24, 86 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetra(hexanoyl)-26-[2-(3-oxopentanoyloxy)ethoxy]-27,28-bis(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate;2-[[5,11,17,23-tetra(hexanoyl)-26,27,28-tris(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxopentanoate is sourced from PubChem (CID 167538577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).