(1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C51H67N3O8 — CID 163136550

IUPAC(1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@@H]([C@@H]1C[C@@H](CC2=CCNC(N)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1)[C@H](O)Cc1cc([C@H](C)CC[C@H](O)[C@H](C)O)c[nH]1
InChIInChI=1S/C51H67N3O8/c1-5-9-41(46(58)27-39-24-38(29-54-39)30(2)12-16-44(56)31(3)55)37-22-33(20-32-18-19-53-49(52)23-32)21-35-13-15-40(34-10-7-6-8-11-34)42-28-47(59)48(62-4)26-36(42)14-17-45(57)51(61)50(60)43(35)25-37/h6-8,10-11,18,23-24,26,28-31,33,35,37,40-41,43-44,46,51,53-56,58-59,61H,5,9,12,14,16-17,19-22,25,27,52H2,1-4H3/t30-,31+,33+,35-,37-,40-,41+,43+,44+,46-,51+/m1/s1
InChIKeyIDVQQQRMXDNHOE-TTZXWAAXSA-N
MW850.11 g/mol
LogP6.32
Rot. Bonds15

About (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163136550) has the molecular formula C51H67N3O8 and a molecular weight of 850.11 g/mol. Its IUPAC name is (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

Compound Name(1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
PubChem CID163136550
Molecular FormulaC51H67N3O8
Molecular Weight850.11 g/mol
Exact Mass849.49
IUPAC Name(1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@@H]([C@@H]1C[C@@H](CC2=CCNC(N)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1)[C@H](O)Cc1cc([C@H](C)CC[C@H](O)[C@H](C)O)c[nH]1
InChIInChI=1S/C51H67N3O8/c1-5-9-41(46(58)27-39-24-38(29-54-39)30(2)12-16-44(56)31(3)55)37-22-33(20-32-18-19-53-49(52)23-32)21-35-13-15-40(34-10-7-6-8-11-34)42-28-47(59)48(62-4)26-36(42)14-17-45(57)51(61)50(60)43(35)25-37/h6-8,10-11,18,23-24,26,28-31,33,35,37,40-41,43-44,46,51,53-56,58-59,61H,5,9,12,14,16-17,19-22,25,27,52H2,1-4H3/t30-,31+,33+,35-,37-,40-,41+,43+,44+,46-,51+/m1/s1
InChIKeyIDVQQQRMXDNHOE-TTZXWAAXSA-N
XLogP6.32
TPSA198.36 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.11
LogP ≤ 56.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163156271
20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163135222
(1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163158784
20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163182197
20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163164820
20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163137422
20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-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 163150121
(1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163119747
(1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163119367
(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
(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
20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162793881

Frequently Asked Questions

What is the IUPAC name of (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The IUPAC name of (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163136550) is (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-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 (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The canonical SMILES for (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-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](CC2=CCNC(N)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1)[C@H](O)Cc1cc([C@H](C)CC[C@H](O)[C@H](C)O)c[nH]1.
What is the InChIKey of (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The InChIKey is IDVQQQRMXDNHOE-TTZXWAAXSA-N. The full InChI is InChI=1S/C51H67N3O8/c1-5-9-41(46(58)27-39-24-38(29-54-39)30(2)12-16-44(56)31(3)55)37-22-33(20-32-18-19-53-49(52)23-32)21-35-13-15-40(34-10-7-6-8-11-34)42-28-47(59)48(62-4)26-36(42)14-17-45(57)51(61)50(60)43(35)25-37/h6-8,10-11,18,23-24,26,28-31,33,35,37,40-41,43-44,46,51,53-56,58-59,61H,5,9,12,14,16-17,19-22,25,27,52H2,1-4H3/t30-,31+,33+,35-,37-,40-,41+,43+,44+,46-,51+/m1/s1.
What are the key properties of (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
(1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 850.11 g/mol, XLogP of 6.32, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,14S,16S,18R,20R)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-18-[(2R,3S)-1-[4-[(2R,5S,6S)-5,6-dihydroxyheptan-2-yl]-1H-pyrrol-2-yl]-2-hydroxyhexan-3-yl]-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163136550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).