1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate

C140H216O28 — CID 165373459

About 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate

1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate (PubChem CID 165373459) has the molecular formula C140H216O28 and a molecular weight of 2347.24 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate.

Molecular Properties

• Compound Name: 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate
• PubChem CID: 165373459
• Molecular Formula: C140H216O28
• Molecular Weight: 2347.24 g/mol
• Exact Mass: 2345.55
• IUPAC Name: 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate
• SMILES: C=C(COC(=O)CC(=O)OC)C(=O)OCCOc1c2cc(CCCCCCCCCCCCCCCCCC)cc1Cc1cc(CCCCCCCCCCCCCCCCCC)cc(c1OCCOC(=O)C(=C)COC(=O)CC(=O)OC)Cc1cc(CCCCCCCCCCCCCCCCCC)cc(c1OCCOC(=O)C(=C)COC(=O)CC(=O)OC)Cc1cc(CCCCCCCCCCCCCCCCCC)cc(c1OCCOC(=O)C(=C)COC(=O)CC(=O)OC)C2
• InChI: InChI=1S/C140H216O28/c1-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-113-89-117-97-119-91-114(78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-2)93-121(134(119)158-82-86-162-138(150)110(6)106-166-130(146)102-126(142)154-10)99-123-95-116(80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-4)96-124(136(123)160-84-88-164-140(152)112(8)108-168-132(148)104-128(144)156-12)100-122-94-115(79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-3)92-120(135(122)159-83-87-163-139(151)111(7)107-167-131(147)103-127(143)155-11)98-118(90-113)133(117)157-81-85-161-137(149)109(5)105-165-129(145)101-125(141)153-9/h89-96H,5-8,13-88,97-108H2,1-4,9-12H3
• InChIKey: FUSZXENINBAGRI-UHFFFAOYSA-N
• XLogP: 31.92
• TPSA: 352.52 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 104
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2347.24
LogP ≤ 5	31.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

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 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate?

The IUPAC name of 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate (CID 165373459) is 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate.

What is the SMILES notation for 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate?

The canonical SMILES for 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate is C=C(COC(=O)CC(=O)OC)C(=O)OCCOc1c2cc(CCCCCCCCCCCCCCCCCC)cc1Cc1cc(CCCCCCCCCCCCCCCCCC)cc(c1OCCOC(=O)C(=C)COC(=O)CC(=O)OC)Cc1cc(CCCCCCCCCCCCCCCCCC)cc(c1OCCOC(=O)C(=C)COC(=O)CC(=O)OC)Cc1cc(CCCCCCCCCCCCCCCCCC)cc(c1OCCOC(=O)C(=C)COC(=O)CC(=O)OC)C2.

What is the InChIKey of 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate?

The InChIKey is FUSZXENINBAGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H216O28/c1-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-113-89-117-97-119-91-114(78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-2)93-121(134(119)158-82-86-162-138(150)110(6)106-166-130(146)102-126(142)154-10)99-123-95-116(80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-4)96-124(136(123)160-84-88-164-140(152)112(8)108-168-132(148)104-128(144)156-12)100-122-94-115(79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-3)92-120(135(122)159-83-87-163-139(151)111(7)107-167-131(147)103-127(143)155-11)98-118(90-113)133(117)157-81-85-161-137(149)109(5)105-165-129(145)101-125(141)153-9/h89-96H,5-8,13-88,97-108H2,1-4,9-12H3.

What are the key properties of 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate?

1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate has a molecular weight of 2347.24 g/mol, XLogP of 31.92, 104 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 3-O-[2-[2-[[26,27,28-tris[2-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]prop-2-enoyloxy]ethoxy]-5,11,17,23-tetraoctadecyl-25-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]oxy]ethoxycarbonyl]prop-2-enyl] propanedioate is sourced from PubChem (CID 165373459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).