(1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol

C31H44N2O3 — CID 163097103

IUPAC(1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
SMILESCNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H]3[C@H]1CC[C@@H]1C[C@@H]4C(C)(C)O[C@]13[C@@H](C#CC2)[C@]4(N)CCO
InChIInChI=1S/C31H44N2O3/c1-29(2)28-17-22-10-11-24-20-6-4-8-26(24)31(22,36-29)27(30(28,32)12-13-34)9-5-7-19-14-23(35)15-21(18-33-3)25(19)16-20/h14-15,20,22,24,26-28,33-35H,4,6-8,10-13,16-18,32H2,1-3H3/t20-,22+,24-,26+,27-,28+,30+,31+/m0/s1
InChIKeyDYQAIYVWYYKVPZ-NTLOVEAVSA-N
MW492.70 g/mol
LogP3.92
Rot. Bonds4

About (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol

(1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol (PubChem CID 163097103) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol.

Molecular Properties

Compound Name(1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
PubChem CID163097103
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name(1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
SMILESCNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H]3[C@H]1CC[C@@H]1C[C@@H]4C(C)(C)O[C@]13[C@@H](C#CC2)[C@]4(N)CCO
InChIInChI=1S/C31H44N2O3/c1-29(2)28-17-22-10-11-24-20-6-4-8-26(24)31(22,36-29)27(30(28,32)12-13-34)9-5-7-19-14-23(35)15-21(18-33-3)25(19)16-20/h14-15,20,22,24,26-28,33-35H,4,6-8,10-13,16-18,32H2,1-3H3/t20-,22+,24-,26+,27-,28+,30+,31+/m0/s1
InChIKeyDYQAIYVWYYKVPZ-NTLOVEAVSA-N
XLogP3.92
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol with MolForge

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Related Compounds

18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 163083357
18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162831532
18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol
CID 163098343
(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162833164
18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methyl-3'-(2-methylpropyl)spiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 163100535
4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol
CID 162832092
18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162826271
(1R,2R,6R,17R,18S,19S,20S)-18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162826273
15-amino-6-ethyl-1-methyltricyclo[7.5.1.02,7]pentadeca-2,4,6-trien-4-ol
CID 139492239
2-(7,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-2-yl)ethanol
CID 14167481
6-[(1S,2S,3R)-3-hydroxy-2-(2-hydroxyethyl)-2-methylcyclopentyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 3043997
(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
CID 11200774

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol?
The IUPAC name of (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol (CID 163097103) is (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol.
What is the SMILES notation for (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol?
The canonical SMILES for (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol is CNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H]3[C@H]1CC[C@@H]1C[C@@H]4C(C)(C)O[C@]13[C@@H](C#CC2)[C@]4(N)CCO.
What is the InChIKey of (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol?
The InChIKey is DYQAIYVWYYKVPZ-NTLOVEAVSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-29(2)28-17-22-10-11-24-20-6-4-8-26(24)31(22,36-29)27(30(28,32)12-13-34)9-5-7-19-14-23(35)15-21(18-33-3)25(19)16-20/h14-15,20,22,24,26-28,33-35H,4,6-8,10-13,16-18,32H2,1-3H3/t20-,22+,24-,26+,27-,28+,30+,31+/m0/s1.
What are the key properties of (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol?
(1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol has a molecular weight of 492.70 g/mol, XLogP of 3.92, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,11S,22S,23R,26S)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-14-(methylaminomethyl)-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol is sourced from PubChem (CID 163097103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).