[19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate

C59H72O18 — CID 58143009

About [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate

[19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate (PubChem CID 58143009) has the molecular formula C59H72O18 and a molecular weight of 1069.21 g/mol. Its IUPAC name is [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate.

Molecular Properties

• Compound Name: [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate
• PubChem CID: 58143009
• Molecular Formula: C59H72O18
• Molecular Weight: 1069.21 g/mol
• Exact Mass: 1068.47
• IUPAC Name: [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)C(C)CC(=O)c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2)C(=O)C2=CC4CC5C(C)(C)OC(C/C=C(/C)C(=O)OCCOCCO)(C4=O)C25O3)O1
• InChI: InChI=1S/C59H72O18/c1-31(2)11-10-20-57(9)21-19-39-49(75-57)38(17-12-32(3)4)51-44(50(39)74-54(69)34(6)27-41(62)35-13-15-37(16-14-35)72-55-48(66)47(65)46(64)42(30-61)73-55)45(63)40-28-36-29-43-56(7,8)77-58(52(36)67,59(40,43)76-51)22-18-33(5)53(68)71-26-25-70-24-23-60/h11-16,18-19,21,28,34,36,42-43,46-48,55,60-61,64-66H,10,17,20,22-27,29-30H2,1-9H3/b33-18-/t34?,36?,42-,43?,46-,47+,48-,55-,57?,58?,59?/m1/s1
• InChIKey: USJJHNUIIIVDAC-NWYRHHNCSA-N
• XLogP: 5.99
• TPSA: 260.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.21
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate?

The IUPAC name of [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate (CID 58143009) is [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate.

What is the SMILES notation for [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate?

The canonical SMILES for [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)C(C)CC(=O)c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2)C(=O)C2=CC4CC5C(C)(C)OC(C/C=C(/C)C(=O)OCCOCCO)(C4=O)C25O3)O1.

What is the InChIKey of [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate?

The InChIKey is USJJHNUIIIVDAC-NWYRHHNCSA-N. The full InChI is InChI=1S/C59H72O18/c1-31(2)11-10-20-57(9)21-19-39-49(75-57)38(17-12-32(3)4)51-44(50(39)74-54(69)34(6)27-41(62)35-13-15-37(16-14-35)72-55-48(66)47(65)46(64)42(30-61)73-55)45(63)40-28-36-29-43-56(7,8)77-58(52(36)67,59(40,43)76-51)22-18-33(5)53(68)71-26-25-70-24-23-60/h11-16,18-19,21,28,34,36,42-43,46-48,55,60-61,64-66H,10,17,20,22-27,29-30H2,1-9H3/b33-18-/t34?,36?,42-,43?,46-,47+,48-,55-,57?,58?,59?/m1/s1.

What are the key properties of [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate?

[19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate has a molecular weight of 1069.21 g/mol, XLogP of 5.99, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[(Z)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate is sourced from PubChem (CID 58143009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).