(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one

C41H68O6 — CID 102518198

About (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one

(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one (PubChem CID 102518198) has the molecular formula C41H68O6 and a molecular weight of 656.99 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one.

Molecular Properties

• Compound Name: (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
• PubChem CID: 102518198
• Molecular Formula: C41H68O6
• Molecular Weight: 656.99 g/mol
• Exact Mass: 656.50
• IUPAC Name: (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
• SMILES: C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC(C)(C)C)C[C@H](OC(C)(C)C)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C
• InChI: InChI=1S/C41H68O6/c1-15-16-19-30(5)39-33(8)38(44)32(7)25-27(2)24-31(6)37(43)29(4)22-23-34(46-40(9,10)11)26-35(47-41(12,13)14)28(3)20-17-18-21-36(42)45-39/h15-24,28-35,37-39,43-44H,1,25-26H2,2-14H3/b19-16-,20-17+,21-18-,23-22-,27-24-/t28-,29+,30+,31+,32+,33+,34-,35+,37+,38-,39+/m1/s1
• InChIKey: YEFQPXRCIVEIFS-GTZONQBKSA-N
• XLogP: 8.95
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?

The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one (CID 102518198) is (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one.

What is the SMILES notation for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?

The canonical SMILES for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC(C)(C)C)C[C@H](OC(C)(C)C)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C.

What is the InChIKey of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?

The InChIKey is YEFQPXRCIVEIFS-GTZONQBKSA-N. The full InChI is InChI=1S/C41H68O6/c1-15-16-19-30(5)39-33(8)38(44)32(7)25-27(2)24-31(6)37(43)29(4)22-23-34(46-40(9,10)11)26-35(47-41(12,13)14)28(3)20-17-18-21-36(42)45-39/h15-24,28-35,37-39,43-44H,1,25-26H2,2-14H3/b19-16-,20-17+,21-18-,23-22-,27-24-/t28-,29+,30+,31+,32+,33+,34-,35+,37+,38-,39+/m1/s1.

What are the key properties of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?

(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one has a molecular weight of 656.99 g/mol, XLogP of 8.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one is sourced from PubChem (CID 102518198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).