(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol

C22H27NO3 — CID 132917386

IUPAC(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H27NO3/c1-4-22(25)10-8-16-14-6-5-13-11-18-15(12-23-26-18)19(24)21(13,3)17(14)7-9-20(16,22)2/h1,11-12,14,16-17,19,24-25H,5-10H2,2-3H3/t14-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyQKORMXMLTVYGCJ-HNLKGORASA-N
MW353.46 g/mol
LogP3.71
Rot. Bonds

About (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol

(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol (PubChem CID 132917386) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol.

Molecular Properties

Compound Name(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol
PubChem CID132917386
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H27NO3/c1-4-22(25)10-8-16-14-6-5-13-11-18-15(12-23-26-18)19(24)21(13,3)17(14)7-9-20(16,22)2/h1,11-12,14,16-17,19,24-25H,5-10H2,2-3H3/t14-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyQKORMXMLTVYGCJ-HNLKGORASA-N
XLogP3.71
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol 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

sodium;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydride
CID 175537059
(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
CID 10472378
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 71506839
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
CID 147575812
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
(3Z)-3-(dimethylhydrazinylidene)-17-ethynyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5385942
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate
CID 160880037
(8R,9R,10S,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,17-diol
CID 88661008
(8R,9R,13S,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 124555424

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol?
The IUPAC name of (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol (CID 132917386) is (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol.
What is the SMILES notation for (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol?
The canonical SMILES for (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol?
The InChIKey is QKORMXMLTVYGCJ-HNLKGORASA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-22(25)10-8-16-14-6-5-13-11-18-15(12-23-26-18)19(24)21(13,3)17(14)7-9-20(16,22)2/h1,11-12,14,16-17,19,24-25H,5-10H2,2-3H3/t14-,16-,17-,19-,20-,21-,22-/m0/s1.
What are the key properties of (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol?
(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol has a molecular weight of 353.46 g/mol, XLogP of 3.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol is sourced from PubChem (CID 132917386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).