2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate

C66H74O17 — CID 25134662

About 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate

2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate (PubChem CID 25134662) has the molecular formula C66H74O17 and a molecular weight of 1139.30 g/mol. Its IUPAC name is 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate.

Molecular Properties

• Compound Name: 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
• PubChem CID: 25134662
• Molecular Formula: C66H74O17
• Molecular Weight: 1139.30 g/mol
• Exact Mass: 1138.49
• IUPAC Name: 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c3c(c(CC=C(C)C)c4c2C(=O)C2=CC5CC6C(C)(C)OC(C/C=C(/C)C(=O)OCC(c7ccccc7)c7ccccc7)(C5=O)C26O4)OC(C)(CCC=C(C)C)C=C3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C66H74O17/c1-36(2)20-19-29-64(12)30-28-47-54(81-64)46(26-25-37(3)4)56-52(55(47)80-62-59(78-42(9)70)58(77-41(8)69)57(76-40(7)68)50(79-62)35-74-39(6)67)53(71)49-32-45-33-51-63(10,11)83-65(60(45)72,66(49,51)82-56)31-27-38(5)61(73)75-34-48(43-21-15-13-16-22-43)44-23-17-14-18-24-44/h13-18,20-25,27-28,30,32,45,48,50-51,57-59,62H,19,26,29,31,33-35H2,1-12H3/b38-27-/t45?,50-,51?,57-,58-,59-,62+,64?,65?,66?/m1/s1
• InChIKey: SPGWEAPCMJQLAY-PTFRYGQTSA-N
• XLogP: 10.29
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.30
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The IUPAC name of 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate (CID 25134662) is 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate.

What is the SMILES notation for 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The canonical SMILES for 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate is CC(=O)OC[C@H]1O[C@@H](Oc2c3c(c(CC=C(C)C)c4c2C(=O)C2=CC5CC6C(C)(C)OC(C/C=C(/C)C(=O)OCC(c7ccccc7)c7ccccc7)(C5=O)C26O4)OC(C)(CCC=C(C)C)C=C3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

The InChIKey is SPGWEAPCMJQLAY-PTFRYGQTSA-N. The full InChI is InChI=1S/C66H74O17/c1-36(2)20-19-29-64(12)30-28-47-54(81-64)46(26-25-37(3)4)56-52(55(47)80-62-59(78-42(9)70)58(77-41(8)69)57(76-40(7)68)50(79-62)35-74-39(6)67)53(71)49-32-45-33-51-63(10,11)83-65(60(45)72,66(49,51)82-56)31-27-38(5)61(73)75-34-48(43-21-15-13-16-22-43)44-23-17-14-18-24-44/h13-18,20-25,27-28,30,32,45,48,50-51,57-59,62H,19,26,29,31,33-35H2,1-12H3/b38-27-/t45?,50-,51?,57-,58-,59-,62+,64?,65?,66?/m1/s1.

What are the key properties of 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?

2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate has a molecular weight of 1139.30 g/mol, XLogP of 10.29, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate is sourced from PubChem (CID 25134662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).