[(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate

C31H38O11 — CID 11657186

IUPAC[(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@]23CC[C@]4(C)C(=O)[C@@H](C)[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H]4[C@](O)(O2)C(=O)[C@H]13
InChIInChI=1S/C31H38O11/c1-13-9-16(39-26(13)36)21-14(2)24(34)28(6)7-8-29-12-30-18(27(4,5)40-19(30)11-20(33)41-30)10-17(38-15(3)32)22(29)25(35)31(37,42-29)23(21)28/h9,14,16-19,21-23,37H,7-8,10-12H2,1-6H3/t14-,16-,17-,18-,19+,21+,22-,23-,28-,29-,30+,31-/m0/s1
InChIKeyRXNQFRVLPNMCHU-VJZLCUFQSA-N
MW586.63 g/mol
LogP1.96
Rot. Bonds2

About [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate

[(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate (PubChem CID 11657186) has the molecular formula C31H38O11 and a molecular weight of 586.63 g/mol. Its IUPAC name is [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate
PubChem CID11657186
Molecular FormulaC31H38O11
Molecular Weight586.63 g/mol
Exact Mass586.24
IUPAC Name[(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@]23CC[C@]4(C)C(=O)[C@@H](C)[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H]4[C@](O)(O2)C(=O)[C@H]13
InChIInChI=1S/C31H38O11/c1-13-9-16(39-26(13)36)21-14(2)24(34)28(6)7-8-29-12-30-18(27(4,5)40-19(30)11-20(33)41-30)10-17(38-15(3)32)22(29)25(35)31(37,42-29)23(21)28/h9,14,16-19,21-23,37H,7-8,10-12H2,1-6H3/t14-,16-,17-,18-,19+,21+,22-,23-,28-,29-,30+,31-/m0/s1
InChIKeyRXNQFRVLPNMCHU-VJZLCUFQSA-N
XLogP1.96
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate with MolForge

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Schisandilactone F
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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate?
The IUPAC name of [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate (CID 11657186) is [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate.
What is the SMILES notation for [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate?
The canonical SMILES for [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate is CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@]23CC[C@]4(C)C(=O)[C@@H](C)[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H]4[C@](O)(O2)C(=O)[C@H]13.
What is the InChIKey of [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate?
The InChIKey is RXNQFRVLPNMCHU-VJZLCUFQSA-N. The full InChI is InChI=1S/C31H38O11/c1-13-9-16(39-26(13)36)21-14(2)24(34)28(6)7-8-29-12-30-18(27(4,5)40-19(30)11-20(33)41-30)10-17(38-15(3)32)22(29)25(35)31(37,42-29)23(21)28/h9,14,16-19,21-23,37H,7-8,10-12H2,1-6H3/t14-,16-,17-,18-,19+,21+,22-,23-,28-,29-,30+,31-/m0/s1.
What are the key properties of [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate?
[(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate has a molecular weight of 586.63 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate is sourced from PubChem (CID 11657186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).