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

C47H56N2O5 — CID 163163000

IUPAC(1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@H](CO)[C@H]1C[C@H](CC2=CCNC(N)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)[C@@H]2C1
InChIInChI=1S/C47H56N2O5/c1-3-10-37(30-50)38-25-33(23-32-21-22-49-45(48)26-32)24-35-17-20-40(34-13-8-5-9-14-34)46-36(16-18-39(51)29-43(52)42(35)27-38)28-44(54-2)47(53)41(46)19-15-31-11-6-4-7-12-31/h4-9,11-14,21,26,28,33,35,37-38,40,42,49-50,53H,3,10,15-16,18-19,22-25,27,29-30,48H2,1-2H3/t33-,35-,37-,38+,40-,42-/m1/s1
InChIKeyRQTQUBRKHKYWFM-OQSWAHHASA-N
MW728.97 g/mol
LogP7.57
Rot. Bonds11

About (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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 163163000) has the molecular formula C47H56N2O5 and a molecular weight of 728.97 g/mol. Its IUPAC name is (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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 CID163163000
Molecular FormulaC47H56N2O5
Molecular Weight728.97 g/mol
Exact Mass728.42
IUPAC Name(1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@H](CO)[C@H]1C[C@H](CC2=CCNC(N)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)[C@@H]2C1
InChIInChI=1S/C47H56N2O5/c1-3-10-37(30-50)38-25-33(23-32-21-22-49-45(48)26-32)24-35-17-20-40(34-13-8-5-9-14-34)46-36(16-18-39(51)29-43(52)42(35)27-38)28-44(54-2)47(53)41(46)19-15-31-11-6-4-7-12-31/h4-9,11-14,21,26,28,33,35,37-38,40,42,49-50,53H,3,10,15-16,18-19,22-25,27,29-30,48H2,1-2H3/t33-,35-,37-,38+,40-,42-/m1/s1
InChIKeyRQTQUBRKHKYWFM-OQSWAHHASA-N
XLogP7.57
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.97
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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 163163000) is (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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](CO)[C@H]1C[C@H](CC2=CCNC(N)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)[C@@H]2C1.
What is the InChIKey of (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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 RQTQUBRKHKYWFM-OQSWAHHASA-N. The full InChI is InChI=1S/C47H56N2O5/c1-3-10-37(30-50)38-25-33(23-32-21-22-49-45(48)26-32)24-35-17-20-40(34-13-8-5-9-14-34)46-36(16-18-39(51)29-43(52)42(35)27-38)28-44(54-2)47(53)41(46)19-15-31-11-6-4-7-12-31/h4-9,11-14,21,26,28,33,35,37-38,40,42,49-50,53H,3,10,15-16,18-19,22-25,27,29-30,48H2,1-2H3/t33-,35-,37-,38+,40-,42-/m1/s1.
What are the key properties of (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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 728.97 g/mol, XLogP of 7.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-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 163163000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).