(2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one

C29H46O4 — CID 135008110

About (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one

(2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one (PubChem CID 135008110) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one
• PubChem CID: 135008110
• Molecular Formula: C29H46O4
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one
• SMILES: CC/C(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC)CC[C@H]1CC=CC(=O)O1
• InChI: InChI=1S/C29H46O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15,18-19,21-24,26,28,31H,8-9,13-14,16-17H2,1-7H3/b12-10+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1
• InChIKey: JXTPIIQBXBEXOU-LTRKTYAOSA-N
• XLogP: 6.75
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one?

The IUPAC name of (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one (CID 135008110) is (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one.

What is the SMILES notation for (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one?

The canonical SMILES for (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one is CC/C(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC)CC[C@H]1CC=CC(=O)O1.

What is the InChIKey of (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one?

The InChIKey is JXTPIIQBXBEXOU-LTRKTYAOSA-N. The full InChI is InChI=1S/C29H46O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15,18-19,21-24,26,28,31H,8-9,13-14,16-17H2,1-7H3/b12-10+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1.

What are the key properties of (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one?

(2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one has a molecular weight of 458.68 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-3,7,9-trienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 135008110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).