(3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one

C26H47NO3 — CID 143379335

About (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one

(3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one (PubChem CID 143379335) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one
• PubChem CID: 143379335
• Molecular Formula: C26H47NO3
• Molecular Weight: 421.67 g/mol
• Exact Mass: 421.36
• IUPAC Name: (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one
• SMILES: CC[C@H]1C[C@H](C)C([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H](O)[C@@H](C)CC/C=C/C=C(C)C)NC1=O
• InChI: InChI=1S/C26H47NO3/c1-8-22-16-20(6)24(27-26(22)30)21(7)25(29)19(5)14-15-23(28)18(4)13-11-9-10-12-17(2)3/h9-10,12,18-25,28-29H,8,11,13-16H2,1-7H3,(H,27,30)/b10-9+/t18-,19-,20-,21+,22-,23-,24?,25-/m0/s1
• InChIKey: JFNFUWALSKMSRR-HVOAQDOJSA-N
• XLogP: 5.25
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.67
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one?

The IUPAC name of (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one (CID 143379335) is (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one.

What is the SMILES notation for (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one?

The canonical SMILES for (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one is CC[C@H]1C[C@H](C)C([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H](O)[C@@H](C)CC/C=C/C=C(C)C)NC1=O.

What is the InChIKey of (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one?

The InChIKey is JFNFUWALSKMSRR-HVOAQDOJSA-N. The full InChI is InChI=1S/C26H47NO3/c1-8-22-16-20(6)24(27-26(22)30)21(7)25(29)19(5)14-15-23(28)18(4)13-11-9-10-12-17(2)3/h9-10,12,18-25,28-29H,8,11,13-16H2,1-7H3,(H,27,30)/b10-9+/t18-,19-,20-,21+,22-,23-,24?,25-/m0/s1.

What are the key properties of (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one?

(3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one has a molecular weight of 421.67 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one is sourced from PubChem (CID 143379335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).