2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate

C76H88O20S4 — CID 139256444

IUPAC2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCC[C@@H]1c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc1c(OCCOS(=O)(=O)c1ccc(C)cc1)cc2OC
InChIInChI=1S/C76H88O20S4/c1-13-57-61-41-66(74(45-69(61)85-9)90-34-38-94-98(79,80)54-27-19-50(6)20-28-54)59(15-3)63-43-68(76(47-71(63)87-11)92-36-40-96-100(83,84)56-31-23-52(8)24-32-56)60(16-4)64-44-67(75(48-72(64)88-12)91-35-39-95-99(81,82)55-29-21-51(7)22-30-55)58(14-2)62-42-65(57)73(46-70(62)86-10)89-33-37-93-97(77,78)53-25-17-49(5)18-26-53/h17-32,41-48,57-60H,13-16,33-40H2,1-12H3/t57-,58-,59-,60-/m1/s1
InChIKeyLXBCSCJDSRLAPH-DPQQKFGISA-N
MW1449.79 g/mol
LogP14.57
Rot. Bonds32

About 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate

2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 139256444) has the molecular formula C76H88O20S4 and a molecular weight of 1449.79 g/mol. Its IUPAC name is 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate
PubChem CID139256444
Molecular FormulaC76H88O20S4
Molecular Weight1449.79 g/mol
Exact Mass1448.48
IUPAC Name2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCC[C@@H]1c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc1c(OCCOS(=O)(=O)c1ccc(C)cc1)cc2OC
InChIInChI=1S/C76H88O20S4/c1-13-57-61-41-66(74(45-69(61)85-9)90-34-38-94-98(79,80)54-27-19-50(6)20-28-54)59(15-3)63-43-68(76(47-71(63)87-11)92-36-40-96-100(83,84)56-31-23-52(8)24-32-56)60(16-4)64-44-67(75(48-72(64)88-12)91-35-39-95-99(81,82)55-29-21-51(7)22-30-55)58(14-2)62-42-65(57)73(46-70(62)86-10)89-33-37-93-97(77,78)53-25-17-49(5)18-26-53/h17-32,41-48,57-60H,13-16,33-40H2,1-12H3/t57-,58-,59-,60-/m1/s1
InChIKeyLXBCSCJDSRLAPH-DPQQKFGISA-N
XLogP14.57
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.79
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate (CID 139256444) is 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate is CC[C@@H]1c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc(c(OCCOS(=O)(=O)c3ccc(C)cc3)cc2OC)[C@H](CC)c2cc1c(OCCOS(=O)(=O)c1ccc(C)cc1)cc2OC.
What is the InChIKey of 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is LXBCSCJDSRLAPH-DPQQKFGISA-N. The full InChI is InChI=1S/C76H88O20S4/c1-13-57-61-41-66(74(45-69(61)85-9)90-34-38-94-98(79,80)54-27-19-50(6)20-28-54)59(15-3)63-43-68(76(47-71(63)87-11)92-36-40-96-100(83,84)56-31-23-52(8)24-32-56)60(16-4)64-44-67(75(48-72(64)88-12)91-35-39-95-99(81,82)55-29-21-51(7)22-30-55)58(14-2)62-42-65(57)73(46-70(62)86-10)89-33-37-93-97(77,78)53-25-17-49(5)18-26-53/h17-32,41-48,57-60H,13-16,33-40H2,1-12H3/t57-,58-,59-,60-/m1/s1.
What are the key properties of 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate?
2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 1449.79 g/mol, XLogP of 14.57, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxy-10,16,22-tris[2-(4-methylphenyl)sulfonyloxyethoxy]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139256444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).