(1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C41H50N2O6 — CID 162842104

About (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162842104) has the molecular formula C41H50N2O6 and a molecular weight of 666.86 g/mol. Its IUPAC name is (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162842104
• Molecular Formula: C41H50N2O6
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.37
• IUPAC Name: (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCC[C@@H]([C@@H]1C[C@H](Cc2ccnc(N)c2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)CCO
• InChI: InChI=1S/C41H50N2O6/c1-3-7-34(37(46)15-17-44)31-20-27(18-26-14-16-43-41(42)21-26)19-29-11-13-33(28-8-5-4-6-9-28)35-25-39(48)40(49-2)23-30(35)10-12-32(45)24-38(47)36(29)22-31/h4-6,8-9,14,16,21,23,25,27,29,31,33-34,36-37,44,46,48H,3,7,10,12,15,17-20,22,24H2,1-2H3,(H2,42,43)/t27-,29+,31-,33-,34+,36-,37-/m1/s1
• InChIKey: OKUMPZXUTAPMFB-SEWGJSDVSA-N
• XLogP: 6.04
• TPSA: 142.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162842104) is (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-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,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCC[C@@H]([C@@H]1C[C@H](Cc2ccnc(N)c2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)CCO.

What is the InChIKey of (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is OKUMPZXUTAPMFB-SEWGJSDVSA-N. The full InChI is InChI=1S/C41H50N2O6/c1-3-7-34(37(46)15-17-44)31-20-27(18-26-14-16-43-41(42)21-26)19-29-11-13-33(28-8-5-4-6-9-28)35-25-39(48)40(49-2)23-30(35)10-12-32(45)24-38(47)36(29)22-31/h4-6,8-9,14,16,21,23,25,27,29,31,33-34,36-37,44,46,48H,3,7,10,12,15,17-20,22,24H2,1-2H3,(H2,42,43)/t27-,29+,31-,33-,34+,36-,37-/m1/s1.

What are the key properties of (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

(1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 666.86 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162842104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).