(1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one

C24H35BO6 — CID 134946910

IUPAC(1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one
SMILESCCB1O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@H]3[C@H](O)C[C@]5(C)C(=O)CC=C5[C@@H]3CC[C@@]4(C2)O1
InChIInChI=1S/C24H35BO6/c1-5-25-30-14-10-19-24(13-28-21(2,3)29-19)20-15(8-9-23(24,11-14)31-25)16-6-7-18(27)22(16,4)12-17(20)26/h6,14-15,17,19-20,26H,5,7-13H2,1-4H3/t14-,15-,17+,19+,20+,22-,23-,24+/m0/s1
InChIKeyJCSLFQHQNBJUPH-CIJMZZSOSA-N
MW430.35 g/mol
LogP3.28
Rot. Bonds1

About (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one

(1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one (PubChem CID 134946910) has the molecular formula C24H35BO6 and a molecular weight of 430.35 g/mol. Its IUPAC name is (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one.

Molecular Properties

Compound Name(1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one
PubChem CID134946910
Molecular FormulaC24H35BO6
Molecular Weight430.35 g/mol
Exact Mass430.25
IUPAC Name(1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one
SMILESCCB1O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@H]3[C@H](O)C[C@]5(C)C(=O)CC=C5[C@@H]3CC[C@@]4(C2)O1
InChIInChI=1S/C24H35BO6/c1-5-25-30-14-10-19-24(13-28-21(2,3)29-19)20-15(8-9-23(24,11-14)31-25)16-6-7-18(27)22(16,4)12-17(20)26/h6,14-15,17,19-20,26H,5,7-13H2,1-4H3/t14-,15-,17+,19+,20+,22-,23-,24+/m0/s1
InChIKeyJCSLFQHQNBJUPH-CIJMZZSOSA-N
XLogP3.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one 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

ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
CID 125032613
ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
CID 124913460
4-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxan-5-one
CID 15193626
(5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67724793
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 627353
(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
CID 172987611
(8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 175008749
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396
5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(1'S,5'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340397
(4aR,9S,11aS)-3,3,6,6,9-pentamethyl-4a,5,7a,8,9,10-hexahydro-1H-[1,3]dioxino[4,5-d]chromen-11-one
CID 134866016
(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
CID 72721662

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one?
The IUPAC name of (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one (CID 134946910) is (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one.
What is the SMILES notation for (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one?
The canonical SMILES for (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one is CCB1O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@H]3[C@H](O)C[C@]5(C)C(=O)CC=C5[C@@H]3CC[C@@]4(C2)O1.
What is the InChIKey of (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one?
The InChIKey is JCSLFQHQNBJUPH-CIJMZZSOSA-N. The full InChI is InChI=1S/C24H35BO6/c1-5-25-30-14-10-19-24(13-28-21(2,3)29-19)20-15(8-9-23(24,11-14)31-25)16-6-7-18(27)22(16,4)12-17(20)26/h6,14-15,17,19-20,26H,5,7-13H2,1-4H3/t14-,15-,17+,19+,20+,22-,23-,24+/m0/s1.
What are the key properties of (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one?
(1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one has a molecular weight of 430.35 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9S,11R,12S,13R,18R,20S)-22-ethyl-11-hydroxy-9,16,16-trimethyl-15,17,21,23-tetraoxa-22-borahexacyclo[18.3.1.01,13.04,12.05,9.013,18]tetracos-5-en-8-one is sourced from PubChem (CID 134946910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).