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

C28H48O8Si — CID 163810966

IUPAC(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(O)[C@@H](O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](OC)C(=C1C)C2(C)C
InChIInChI=1S/C28H48O8Si/c1-10-37(11-2,12-3)36-17-14-28(32)24(30)22-26(7,18(33-8)13-19-27(22,31)15-35-19)23(29)21(34-9)20(16(17)4)25(28,5)6/h17-19,21-22,24,30-32H,10-15H2,1-9H3/t17-,18-,19+,21+,22-,24-,26+,27-,28+/m0/s1
InChIKeyNNEUMMJQMQVUAB-KFVFDAFSSA-N
MW540.77 g/mol
LogP2.98
Rot. Bonds7

About (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-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-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 163810966) has the molecular formula C28H48O8Si and a molecular weight of 540.77 g/mol. Its IUPAC name is (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-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-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID163810966
Molecular FormulaC28H48O8Si
Molecular Weight540.77 g/mol
Exact Mass540.31
IUPAC Name(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(O)[C@@H](O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](OC)C(=C1C)C2(C)C
InChIInChI=1S/C28H48O8Si/c1-10-37(11-2,12-3)36-17-14-28(32)24(30)22-26(7,18(33-8)13-19-27(22,31)15-35-19)23(29)21(34-9)20(16(17)4)25(28,5)6/h17-19,21-22,24,30-32H,10-15H2,1-9H3/t17-,18-,19+,21+,22-,24-,26+,27-,28+/m0/s1
InChIKeyNNEUMMJQMQVUAB-KFVFDAFSSA-N
XLogP2.98
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.77
LogP ≤ 52.98
H-Bond Donors ≤ 53
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-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Related Compounds

actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159271603
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12,15-tris(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 67650818
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 10886996
(9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 54396429
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
[(4S,10S)-1,15-dihydroxy-2,9,12-trimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 158019174
actinium;[(2S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate
CID 59875702
actinium;[(2S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate
CID 59875705
(1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59040416
actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium
CID 158872237
(4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22618648
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,5-dimethoxybenzoate
CID 11721874

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-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-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 163810966) is (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-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-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-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-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-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@@]2(O)[C@@H](O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](OC)C(=C1C)C2(C)C.
What is the InChIKey of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is NNEUMMJQMQVUAB-KFVFDAFSSA-N. The full InChI is InChI=1S/C28H48O8Si/c1-10-37(11-2,12-3)36-17-14-28(32)24(30)22-26(7,18(33-8)13-19-27(22,31)15-35-19)23(29)21(34-9)20(16(17)4)25(28,5)6/h17-19,21-22,24,30-32H,10-15H2,1-9H3/t17-,18-,19+,21+,22-,24-,26+,27-,28+/m0/s1.
What are the key properties of (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-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-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 540.77 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 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-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 163810966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).