(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione

C35H56O6Si — CID 46197942

IUPAC(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H]2CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=O)CC3=C(C(=O)C(=O)C(C)=C3O)[C@H](O2)[C@@H]1C
InChIInChI=1S/C35H56O6Si/c1-11-42(12-2,13-3)41-34-24(8)29-15-14-20(4)16-21(5)17-22(6)18-23(7)28(36)19-27-30(35(40-29)26(34)10)33(39)32(38)25(9)31(27)37/h16,20,22-24,26,29,34-35,37H,11-15,17-19H2,1-10H3/b21-16+/t20-,22+,23-,24-,26+,29+,34-,35+/m0/s1
InChIKeyMAGZKMNQKUJHBB-KZXBMRTJSA-N
MW600.91 g/mol
LogP8.08
Rot. Bonds5

About (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione

(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione (PubChem CID 46197942) has the molecular formula C35H56O6Si and a molecular weight of 600.91 g/mol. Its IUPAC name is (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione.

Molecular Properties

Compound Name(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
PubChem CID46197942
Molecular FormulaC35H56O6Si
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H]2CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=O)CC3=C(C(=O)C(=O)C(C)=C3O)[C@H](O2)[C@@H]1C
InChIInChI=1S/C35H56O6Si/c1-11-42(12-2,13-3)41-34-24(8)29-15-14-20(4)16-21(5)17-22(6)18-23(7)28(36)19-27-30(35(40-29)26(34)10)33(39)32(38)25(9)31(27)37/h16,20,22-24,26,29,34-35,37H,11-15,17-19H2,1-10H3/b21-16+/t20-,22+,23-,24-,26+,29+,34-,35+/m0/s1
InChIKeyMAGZKMNQKUJHBB-KZXBMRTJSA-N
XLogP8.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione with MolForge

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Related Compounds

(1R,10S,12S,14E,16S,19R,20R,21S,22R)-6,8,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
CID 44580944
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
CID 11433508
(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one
CID 134957305
2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde
CID 162397870
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
CID 11296195
(1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
CID 46180096
(1S,2S)-6-hydroxy-2-methoxy-7,7-dimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.4.0.03,8]pentadeca-3(8),4,11-trien-9-one
CID 101844989
(1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
CID 175663391

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The IUPAC name of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione (CID 46197942) is (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione.
What is the SMILES notation for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The canonical SMILES for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H]2CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=O)CC3=C(C(=O)C(=O)C(C)=C3O)[C@H](O2)[C@@H]1C.
What is the InChIKey of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The InChIKey is MAGZKMNQKUJHBB-KZXBMRTJSA-N. The full InChI is InChI=1S/C35H56O6Si/c1-11-42(12-2,13-3)41-34-24(8)29-15-14-20(4)16-21(5)17-22(6)18-23(7)28(36)19-27-30(35(40-29)26(34)10)33(39)32(38)25(9)31(27)37/h16,20,22-24,26,29,34-35,37H,11-15,17-19H2,1-10H3/b21-16+/t20-,22+,23-,24-,26+,29+,34-,35+/m0/s1.
What are the key properties of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione has a molecular weight of 600.91 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione is sourced from PubChem (CID 46197942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).