acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

C32H49NO5 — CID 143678202

IUPACacetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
SMILESC#C.CC(=O)O[C@H]([C@H]1CC(C)C2[C@H](CC3[C@@H]4CCC5C[C@@H](N=O)CCC56[C@@H](C)[C@@]46CC[C@]23C)O1)C(C)(C)O
InChIInChI=1S/C30H47NO5.C2H2/c1-16-13-24(26(27(4,5)33)35-18(3)32)36-23-15-22-21-8-7-19-14-20(31-34)9-10-29(19)17(2)30(21,29)12-11-28(22,6)25(16)23;1-2/h16-17,19-26,33H,7-15H2,1-6H3;1-2H/t16?,17-,19?,20+,21+,22?,23+,24-,25?,26-,28+,29?,30+;/m1./s1
InChIKeyJDPZBMBZTKZKCX-ZDLHPARISA-N
MW527.75 g/mol
LogP6.14
Rot. Bonds4

About acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (PubChem CID 143678202) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.

Molecular Properties

Compound Nameacetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
PubChem CID143678202
Molecular FormulaC32H49NO5
Molecular Weight527.75 g/mol
Exact Mass527.36
IUPAC Nameacetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
SMILESC#C.CC(=O)O[C@H]([C@H]1CC(C)C2[C@H](CC3[C@@H]4CCC5C[C@@H](N=O)CCC56[C@@H](C)[C@@]46CC[C@]23C)O1)C(C)(C)O
InChIInChI=1S/C30H47NO5.C2H2/c1-16-13-24(26(27(4,5)33)35-18(3)32)36-23-15-22-21-8-7-19-14-20(31-34)9-10-29(19)17(2)30(21,29)12-11-28(22,6)25(16)23;1-2/h16-17,19-26,33H,7-15H2,1-6H3;1-2H/t16?,17-,19?,20+,21+,22?,23+,24-,25?,26-,28+,29?,30+;/m1./s1
InChIKeyJDPZBMBZTKZKCX-ZDLHPARISA-N
XLogP6.14
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate 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

[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
CID 123296866
[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550629
[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550846
[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate
CID 123255969
[1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123825468
2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one
CID 144551745
[2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550824
[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550618
[(1S)-1-[(1S,4S,5R,18S)-18-[(4R)-4,5-dihydroxyoxan-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550611
[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate
CID 58469092
(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide
CID 89436055
[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123958911

Frequently Asked Questions

What is the IUPAC name of acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The IUPAC name of acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (CID 143678202) is acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.
What is the SMILES notation for acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The canonical SMILES for acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is C#C.CC(=O)O[C@H]([C@H]1CC(C)C2[C@H](CC3[C@@H]4CCC5C[C@@H](N=O)CCC56[C@@H](C)[C@@]46CC[C@]23C)O1)C(C)(C)O.
What is the InChIKey of acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The InChIKey is JDPZBMBZTKZKCX-ZDLHPARISA-N. The full InChI is InChI=1S/C30H47NO5.C2H2/c1-16-13-24(26(27(4,5)33)35-18(3)32)36-23-15-22-21-8-7-19-14-20(31-34)9-10-29(19)17(2)30(21,29)12-11-28(22,6)25(16)23;1-2/h16-17,19-26,33H,7-15H2,1-6H3;1-2H/t16?,17-,19?,20+,21+,22?,23+,24-,25?,26-,28+,29?,30+;/m1./s1.
What are the key properties of acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate has a molecular weight of 527.75 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is sourced from PubChem (CID 143678202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).