1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone

C23H36O4 — CID 140602043

IUPAC1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC5OCCOC5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O4/c1-13(24)15-4-5-16-21-17(6-7-22(15,16)2)23(3)12-20-19(26-8-9-27-20)11-14(23)10-18(21)25/h14-21,25H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19?,20?,21-,22+,23-/m0/s1
InChIKeyRNCFVFCRIWOHMD-CQHRNKIRSA-N
MW376.54 g/mol
LogP3.60
Rot. Bonds1

About 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone

1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone (PubChem CID 140602043) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone
PubChem CID140602043
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC5OCCOC5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O4/c1-13(24)15-4-5-16-21-17(6-7-22(15,16)2)23(3)12-20-19(26-8-9-27-20)11-14(23)10-18(21)25/h14-21,25H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19?,20?,21-,22+,23-/m0/s1
InChIKeyRNCFVFCRIWOHMD-CQHRNKIRSA-N
XLogP3.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone with MolForge

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Related Compounds

1-[(3R,5R,7R,10S,13S)-3-hydroxy-7-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90121424
1-[(3S,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11438988
1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154734439
1-[(3S,3aS,5bS,8R,9aR)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethanone
CID 15940314
1-[(2R,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethynyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 87844546
1-[(8R,9S,10S,13S,14S,17S)-2-hydroxy-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 70555886
1-[(2S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67837543
1-[(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 96844011
1-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11035016
1-[(1S,2S,5R,8S,11R,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 46837328
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90121417
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone (CID 140602043) is 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC5OCCOC5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone?
The InChIKey is RNCFVFCRIWOHMD-CQHRNKIRSA-N. The full InChI is InChI=1S/C23H36O4/c1-13(24)15-4-5-16-21-17(6-7-22(15,16)2)23(3)12-20-19(26-8-9-27-20)11-14(23)10-18(21)25/h14-21,25H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19?,20?,21-,22+,23-/m0/s1.
What are the key properties of 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone?
1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone has a molecular weight of 376.54 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone is sourced from PubChem (CID 140602043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).