[(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen

C35H56O7 — CID 144550594

IUPAC[(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen
SMILESCC(=O)O[C@@H](C1CCC2C(O1)C(=O)C1C3CCC4C(C)(C)[C@@H](OC5CCCCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.[H][H]
InChIInChI=1S/C35H54O7.H2/c1-20(36)40-30(32(4,5)38)23-12-10-22-29(41-23)28(37)27-21-11-13-24-31(2,3)25(42-26-9-7-8-18-39-26)14-15-35(24)19-34(21,35)17-16-33(22,27)6;/h21-27,29-30,38H,7-19H2,1-6H3;1H/t21?,22?,23?,24?,25-,26?,27?,29?,30-,33+,34?,35+;/m0./s1
InChIKeyXSRTZXIDCKFDOX-CQZKRHCGSA-N
MW588.83 g/mol
LogP6.23
Rot. Bonds5

About [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen

[(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen (PubChem CID 144550594) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen.

Molecular Properties

Compound Name[(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen
PubChem CID144550594
Molecular FormulaC35H56O7
Molecular Weight588.83 g/mol
Exact Mass588.40
IUPAC Name[(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen
SMILESCC(=O)O[C@@H](C1CCC2C(O1)C(=O)C1C3CCC4C(C)(C)[C@@H](OC5CCCCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.[H][H]
InChIInChI=1S/C35H54O7.H2/c1-20(36)40-30(32(4,5)38)23-12-10-22-29(41-23)28(37)27-21-11-13-24-31(2,3)25(42-26-9-7-8-18-39-26)14-15-35(24)19-34(21,35)17-16-33(22,27)6;/h21-27,29-30,38H,7-19H2,1-6H3;1H/t21?,22?,23?,24?,25-,26?,27?,29?,30-,33+,34?,35+;/m0./s1
InChIKeyXSRTZXIDCKFDOX-CQZKRHCGSA-N
XLogP6.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen with MolForge

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Related Compounds

[(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550599
[(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
[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)-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-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)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 58469815
[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-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 71288750
2-[2-[[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-3-hydroxypropanoic acid
CID 123560972
[1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550555
[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551041
[(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol
CID 144550713
[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 58469012

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen?
The IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen (CID 144550594) is [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen.
What is the SMILES notation for [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen?
The canonical SMILES for [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen is CC(=O)O[C@@H](C1CCC2C(O1)C(=O)C1C3CCC4C(C)(C)[C@@H](OC5CCCCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.[H][H].
What is the InChIKey of [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen?
The InChIKey is XSRTZXIDCKFDOX-CQZKRHCGSA-N. The full InChI is InChI=1S/C35H54O7.H2/c1-20(36)40-30(32(4,5)38)23-12-10-22-29(41-23)28(37)27-21-11-13-24-31(2,3)25(42-26-9-7-8-18-39-26)14-15-35(24)19-34(21,35)17-16-33(22,27)6;/h21-27,29-30,38H,7-19H2,1-6H3;1H/t21?,22?,23?,24?,25-,26?,27?,29?,30-,33+,34?,35+;/m0./s1.
What are the key properties of [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen?
[(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen has a molecular weight of 588.83 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen is sourced from PubChem (CID 144550594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).