(3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione

C29H46O7 — CID 23656635

About (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione

(3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione (PubChem CID 23656635) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione.

Molecular Properties

• Compound Name: (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione
• PubChem CID: 23656635
• Molecular Formula: C29H46O7
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.32
• IUPAC Name: (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione
• SMILES: C/C1=C/C(=O)[C@](C)(O)/C=C/C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O)OC(=O)/C=C(/C)[C@@H](C)[C@@H](O)/C=C/C[C@H](O)C1
• InChI: InChI=1S/C29H46O7/c1-18-14-24(31)11-8-12-25(32)22(5)20(3)17-28(34)36-26(16-21(4)23(6)30)19(2)10-9-13-29(7,35)27(33)15-18/h8-9,12-13,15,17,19,21-26,30-32,35H,10-11,14,16H2,1-7H3/b12-8+,13-9+,18-15-,20-17-/t19-,21-,22+,23-,24-,25-,26+,29+/m0/s1
• InChIKey: BJCWEMHNHLDTHU-KGFRGHSESA-N
• XLogP: 3.81
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione?

The IUPAC name of (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione (CID 23656635) is (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione.

What is the SMILES notation for (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione?

The canonical SMILES for (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione is C/C1=C/C(=O)[C@](C)(O)/C=C/C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O)OC(=O)/C=C(/C)[C@@H](C)[C@@H](O)/C=C/C[C@H](O)C1.

What is the InChIKey of (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione?

The InChIKey is BJCWEMHNHLDTHU-KGFRGHSESA-N. The full InChI is InChI=1S/C29H46O7/c1-18-14-24(31)11-8-12-25(32)22(5)20(3)17-28(34)36-26(16-21(4)23(6)30)19(2)10-9-13-29(7,35)27(33)15-18/h8-9,12-13,15,17,19,21-26,30-32,35H,10-11,14,16H2,1-7H3/b12-8+,13-9+,18-15-,20-17-/t19-,21-,22+,23-,24-,25-,26+,29+/m0/s1.

What are the key properties of (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione?

(3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione has a molecular weight of 506.68 g/mol, XLogP of 3.81, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione is sourced from PubChem (CID 23656635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).