(5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C37H44N4O5 — CID 162824100

IUPAC(5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn2cc35)CCN[C@H]4N)c1
InChIInChI=1S/C37H44N4O5/c1-2-3-4-6-25(42)19-26(43)11-9-23-10-14-34(45)35(17-23)46-36-8-5-7-33(44)28-12-13-29-27(15-16-39-37(29)38)30(28)18-24-20-40-32-22-41(36)21-31(24)32/h10,12-14,17,20-22,25,33,36-37,39-40,42,44-45H,2-4,6,8-9,11,15-16,18-19,38H2,1H3/t25-,33+,36-,37-/m1/s1
InChIKeyNWKQCGHIBOCWTQ-YYZCBRKDSA-N
MW624.78 g/mol
LogP5.22
Rot. Bonds11

About (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

(5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 162824100) has the molecular formula C37H44N4O5 and a molecular weight of 624.78 g/mol. Its IUPAC name is (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name(5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID162824100
Molecular FormulaC37H44N4O5
Molecular Weight624.78 g/mol
Exact Mass624.33
IUPAC Name(5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn2cc35)CCN[C@H]4N)c1
InChIInChI=1S/C37H44N4O5/c1-2-3-4-6-25(42)19-26(43)11-9-23-10-14-34(45)35(17-23)46-36-8-5-7-33(44)28-12-13-29-27(15-16-39-37(29)38)30(28)18-24-20-40-32-22-41(36)21-31(24)32/h10,12-14,17,20-22,25,33,36-37,39-40,42,44-45H,2-4,6,8-9,11,15-16,18-19,38H2,1H3/t25-,33+,36-,37-/m1/s1
InChIKeyNWKQCGHIBOCWTQ-YYZCBRKDSA-N
XLogP5.22
TPSA145.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 55.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 162824100) is (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn2cc35)CCN[C@H]4N)c1.
What is the InChIKey of (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is NWKQCGHIBOCWTQ-YYZCBRKDSA-N. The full InChI is InChI=1S/C37H44N4O5/c1-2-3-4-6-25(42)19-26(43)11-9-23-10-14-34(45)35(17-23)46-36-8-5-7-33(44)28-12-13-29-27(15-16-39-37(29)38)30(28)18-24-20-40-32-22-41(36)21-31(24)32/h10,12-14,17,20-22,25,33,36-37,39-40,42,44-45H,2-4,6,8-9,11,15-16,18-19,38H2,1H3/t25-,33+,36-,37-/m1/s1.
What are the key properties of (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
(5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 624.78 g/mol, XLogP of 5.22, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 162824100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).