4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate

C58H64O16 — CID 165373674

IUPAC4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OCCOc1c2cc(C)cc1Cc1cc(C)cc(c1OCCOC(=O)/C=C\C(=O)OC)Cc1cc(C)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C)cc(c1OCCOC(=O)/C=C\C(=O)OC)C2
InChIInChI=1S/C58H64O16/c1-35(2)57(63)73-21-19-71-55-45-27-39(7)28-46(55)32-42-24-38(6)26-44(54(42)70-18-16-68-52(62)14-12-50(60)66-10)34-48-30-40(8)29-47(56(48)72-20-22-74-58(64)36(3)4)33-43-25-37(5)23-41(31-45)53(43)69-17-15-67-51(61)13-11-49(59)65-9/h11-14,23-30H,1,3,15-22,31-34H2,2,4-10H3/b13-11-,14-12-
InChIKeyJHRBMNOWSJXHPV-XSYHWHKQSA-N
MW1017.13 g/mol
LogP7.90
Rot. Bonds22

About 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate

4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 165373674) has the molecular formula C58H64O16 and a molecular weight of 1017.13 g/mol. Its IUPAC name is 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID165373674
Molecular FormulaC58H64O16
Molecular Weight1017.13 g/mol
Exact Mass1016.42
IUPAC Name4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OCCOc1c2cc(C)cc1Cc1cc(C)cc(c1OCCOC(=O)/C=C\C(=O)OC)Cc1cc(C)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C)cc(c1OCCOC(=O)/C=C\C(=O)OC)C2
InChIInChI=1S/C58H64O16/c1-35(2)57(63)73-21-19-71-55-45-27-39(7)28-46(55)32-42-24-38(6)26-44(54(42)70-18-16-68-52(62)14-12-50(60)66-10)34-48-30-40(8)29-47(56(48)72-20-22-74-58(64)36(3)4)33-43-25-37(5)23-41(31-45)53(43)69-17-15-67-51(61)13-11-49(59)65-9/h11-14,23-30H,1,3,15-22,31-34H2,2,4-10H3/b13-11-,14-12-
InChIKeyJHRBMNOWSJXHPV-XSYHWHKQSA-N
XLogP7.90
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.13
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate (CID 165373674) is 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate is C=C(C)C(=O)OCCOc1c2cc(C)cc1Cc1cc(C)cc(c1OCCOC(=O)/C=C\C(=O)OC)Cc1cc(C)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C)cc(c1OCCOC(=O)/C=C\C(=O)OC)C2.
What is the InChIKey of 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is JHRBMNOWSJXHPV-XSYHWHKQSA-N. The full InChI is InChI=1S/C58H64O16/c1-35(2)57(63)73-21-19-71-55-45-27-39(7)28-46(55)32-42-24-38(6)26-44(54(42)70-18-16-68-52(62)14-12-50(60)66-10)34-48-30-40(8)29-47(56(48)72-20-22-74-58(64)36(3)4)33-43-25-37(5)23-41(31-45)53(43)69-17-15-67-51(61)13-11-49(59)65-9/h11-14,23-30H,1,3,15-22,31-34H2,2,4-10H3/b13-11-,14-12-.
What are the key properties of 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 1017.13 g/mol, XLogP of 7.90, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[[27-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-5,11,17,23-tetramethyl-26,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-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]ethyl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 165373674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).