(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C26H44O8Si — CID 15836047

IUPAC(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C26H44O8Si/c1-8-35(9-2,10-3)34-16-11-17-25(31,13-33-17)20-22(30)26(32)12-15(27)14(4)18(23(26,5)6)19(28)21(29)24(16,20)7/h15-17,19-20,22,27-28,30-32H,8-13H2,1-7H3/t15-,16-,17+,19+,20-,22-,24+,25-,26+/m0/s1
InChIKeyLYCQEDXVUZYYDR-JGYABYCJSA-N
MW512.72 g/mol
LogP1.68
Rot. Bonds5

About (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 15836047) has the molecular formula C26H44O8Si and a molecular weight of 512.72 g/mol. Its IUPAC name is (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID15836047
Molecular FormulaC26H44O8Si
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC Name(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C26H44O8Si/c1-8-35(9-2,10-3)34-16-11-17-25(31,13-33-17)20-22(30)26(32)12-15(27)14(4)18(23(26,5)6)19(28)21(29)24(16,20)7/h15-17,19-20,22,27-28,30-32H,8-13H2,1-7H3/t15-,16-,17+,19+,20-,22-,24+,25-,26+/m0/s1
InChIKeyLYCQEDXVUZYYDR-JGYABYCJSA-N
XLogP1.68
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 15836047) is (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C.
What is the InChIKey of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is LYCQEDXVUZYYDR-JGYABYCJSA-N. The full InChI is InChI=1S/C26H44O8Si/c1-8-35(9-2,10-3)34-16-11-17-25(31,13-33-17)20-22(30)26(32)12-15(27)14(4)18(23(26,5)6)19(28)21(29)24(16,20)7/h15-17,19-20,22,27-28,30-32H,8-13H2,1-7H3/t15-,16-,17+,19+,20-,22-,24+,25-,26+/m0/s1.
What are the key properties of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 512.72 g/mol, XLogP of 1.68, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4,12,15-pentahydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 15836047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).