(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C55H64N3O5+ — CID 163082006

About (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163082006) has the molecular formula C55H64N3O5+ and a molecular weight of 847.13 g/mol. Its IUPAC name is (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 163082006
• Molecular Formula: C55H64N3O5+
• Molecular Weight: 847.13 g/mol
• Exact Mass: 846.48
• IUPAC Name: (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[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)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)CC1=C[C+](C(C)C)C=N1
• InChI: InChI=1S/C55H63N3O5/c1-5-12-46(50(60)32-44-29-43(34-58-44)35(2)3)42-27-38(25-37-23-24-57-53(56)28-37)26-40-19-22-47(39-15-10-7-11-16-39)54-41(18-20-45(59)33-51(61)49(40)30-42)31-52(63-4)55(62)48(54)21-17-36-13-8-6-9-14-36/h6-11,13-16,23-24,28-29,31,34-35,38,40,42,46-47,49-50,60H,5,12,17-18,20-21,25-27,30,32-33H2,1-4H3,(H2-,56,57,62)/p+1/t38-,40-,42+,46+,47-,49-,50-/m1/s1
• InChIKey: YDVVLCVOUQIUAL-PPQPHHQKSA-O
• XLogP: 10.03
• TPSA: 135.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.13
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163082006) is (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[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)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)CC1=C[C+](C(C)C)C=N1.

What is the InChIKey of (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is YDVVLCVOUQIUAL-PPQPHHQKSA-O. The full InChI is InChI=1S/C55H63N3O5/c1-5-12-46(50(60)32-44-29-43(34-58-44)35(2)3)42-27-38(25-37-23-24-57-53(56)28-37)26-40-19-22-47(39-15-10-7-11-16-39)54-41(18-20-45(59)33-51(61)49(40)30-42)31-52(63-4)55(62)48(54)21-17-36-13-8-6-9-14-36/h6-11,13-16,23-24,28-29,31,34-35,38,40,42,46-47,49-50,60H,5,12,17-18,20-21,25-27,30,32-33H2,1-4H3,(H2-,56,57,62)/p+1/t38-,40-,42+,46+,47-,49-,50-/m1/s1.

What are the key properties of (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 847.13 g/mol, XLogP of 10.03, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163082006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).