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

C27H37NO3 — CID 162831532

IUPAC18-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
SMILESCC1(C)OC23CCC1C(N)(CCO)C2C#CCc1cc(O)ccc1CC1CCCC3C1
InChIInChI=1S/C27H37NO3/c1-25(2)23-11-12-27(31-25)21-7-3-5-18(16-21)15-20-9-10-22(30)17-19(20)6-4-8-24(27)26(23,28)13-14-29/h9-10,17-18,21,23-24,29-30H,3,5-7,11-16,28H2,1-2H3
InChIKeyCQNJCYWDUORDNM-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.95
Rot. Bonds2

About 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

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 (PubChem CID 162831532) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID162831532
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name18-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
SMILESCC1(C)OC23CCC1C(N)(CCO)C2C#CCc1cc(O)ccc1CC1CCCC3C1
InChIInChI=1S/C27H37NO3/c1-25(2)23-11-12-27(31-25)21-7-3-5-18(16-21)15-20-9-10-22(30)17-19(20)6-4-8-24(27)26(23,28)13-14-29/h9-10,17-18,21,23-24,29-30H,3,5-7,11-16,28H2,1-2H3
InChIKeyCQNJCYWDUORDNM-UHFFFAOYSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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

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
(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
(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
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
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
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
CID 162972031
CID 162972031
(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
2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-5-ol
CID 105437547
6-[(1S,2S,3R)-3-hydroxy-2-(2-hydroxyethyl)-2-methylcyclopentyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 3043997
(1S,9R)-1-methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol
CID 11148193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC23CCC1C(N)(CCO)C2C#CCc1cc(O)ccc1CC1CCCC3C1.
What is the InChIKey of 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?
The InChIKey is CQNJCYWDUORDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-25(2)23-11-12-27(31-25)21-7-3-5-18(16-21)15-20-9-10-22(30)17-19(20)6-4-8-24(27)26(23,28)13-14-29/h9-10,17-18,21,23-24,29-30H,3,5-7,11-16,28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 423.60 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162831532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).