(2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide

C36H55NO4 — CID 163017134

About (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide

(2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide (PubChem CID 163017134) has the molecular formula C36H55NO4 and a molecular weight of 565.84 g/mol. Its IUPAC name is (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide
• PubChem CID: 163017134
• Molecular Formula: C36H55NO4
• Molecular Weight: 565.84 g/mol
• Exact Mass: 565.41
• IUPAC Name: (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide
• SMILES: C/C(=C\C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)N[C@@H]1C(=O)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C36H55NO4/c1-21(10-9-11-22(2)30(39)37-29-23(3)24(4)41-31(29)40)25-14-16-34(8)27-13-12-26-32(5,6)28(38)15-17-35(26)20-36(27,35)19-18-33(25,34)7/h9-11,21,23-29,38H,12-20H2,1-8H3,(H,37,39)/b10-9+,22-11+/t21-,23+,24-,25-,26-,27-,28+,29+,33-,34+,35-,36+/m1/s1
• InChIKey: CRNJWKWUVKKONS-SYJKDDQBSA-N
• XLogP: 6.99
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.84
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide?

The IUPAC name of (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide (CID 163017134) is (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide.

What is the SMILES notation for (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide?

The canonical SMILES for (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide is C/C(=C\C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)N[C@@H]1C(=O)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide?

The InChIKey is CRNJWKWUVKKONS-SYJKDDQBSA-N. The full InChI is InChI=1S/C36H55NO4/c1-21(10-9-11-22(2)30(39)37-29-23(3)24(4)41-31(29)40)25-14-16-34(8)27-13-12-26-32(5,6)28(38)15-17-35(26)20-36(27,35)19-18-33(25,34)7/h9-11,21,23-29,38H,12-20H2,1-8H3,(H,37,39)/b10-9+,22-11+/t21-,23+,24-,25-,26-,27-,28+,29+,33-,34+,35-,36+/m1/s1.

What are the key properties of (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide?

(2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide has a molecular weight of 565.84 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6R)-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienamide is sourced from PubChem (CID 163017134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).