(1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C33H40O5 — CID 162872399

About (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162872399) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162872399
• Molecular Formula: C33H40O5
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.29
• IUPAC Name: (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCC[C@H](CO)[C@@H]1CCC[C@@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1
• InChI: InChI=1S/C33H40O5/c1-3-8-26(21-34)24-12-7-11-23-14-16-28(22-9-5-4-6-10-22)29-20-32(37)33(38-2)18-25(29)13-15-27(35)19-31(36)30(23)17-24/h4-6,9-10,18,20,23-24,26,28,30,34,37H,3,7-8,11-13,15,17,19,21H2,1-2H3/t23-,24-,26-,28+,30-/m1/s1
• InChIKey: NELXFOFEVIFMKO-ITZVIVGSSA-N
• XLogP: 5.84
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162872399) is (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCC[C@H](CO)[C@@H]1CCC[C@@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1.

What is the InChIKey of (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is NELXFOFEVIFMKO-ITZVIVGSSA-N. The full InChI is InChI=1S/C33H40O5/c1-3-8-26(21-34)24-12-7-11-23-14-16-28(22-9-5-4-6-10-22)29-20-32(37)33(38-2)18-25(29)13-15-27(35)19-31(36)30(23)17-24/h4-6,9-10,18,20,23-24,26,28,30,34,37H,3,7-8,11-13,15,17,19,21H2,1-2H3/t23-,24-,26-,28+,30-/m1/s1.

What are the key properties of (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

(1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 516.68 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,16R,18R)-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162872399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).