(4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide

C29H37NO6 — CID 162894280

About (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide

(4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide (PubChem CID 162894280) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide.

Molecular Properties

• Compound Name: (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide
• PubChem CID: 162894280
• Molecular Formula: C29H37NO6
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.26
• IUPAC Name: (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide
• SMILES: C=C1C[C@@H]2C/C=C\C(=O)CC(C)=CC=CC(=O)O[C@H]([C@H](O)NC(=O)C=C/C=C/C)C/C(C)=C\[C@H](C1)O2
• InChI: InChI=1S/C29H37NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-11,13-14,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,11-9-,13-7?,14-8?,20-10?,22-18-/t24-,25-,26-,29-/m0/s1
• InChIKey: NJZJMJVVSZTAGX-KBOQEVQNSA-N
• XLogP: 4.33
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide?

The IUPAC name of (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide (CID 162894280) is (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide.

What is the SMILES notation for (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide?

The canonical SMILES for (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide is C=C1C[C@@H]2C/C=C\C(=O)CC(C)=CC=CC(=O)O[C@H]([C@H](O)NC(=O)C=C/C=C/C)C/C(C)=C\[C@H](C1)O2.

What is the InChIKey of (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide?

The InChIKey is NJZJMJVVSZTAGX-KBOQEVQNSA-N. The full InChI is InChI=1S/C29H37NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-11,13-14,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,11-9-,13-7?,14-8?,20-10?,22-18-/t24-,25-,26-,29-/m0/s1.

What are the key properties of (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide?

(4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide has a molecular weight of 495.62 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-[(S)-[(1S,2E,5S,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide is sourced from PubChem (CID 162894280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).