(2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one

C40H71N5O6SSi2 — CID 10629189

IUPAC(2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one
SMILESCC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O[Si](CC)(CC)CC)[C@@H](C)CCCS(=O)(=O)c1nnnn1-c1ccccc1)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H]2C
InChIInChI=1S/C40H71N5O6SSi2/c1-12-33-27-30(9)40(41-38(33)46)32(11)37(51-54(16-5,17-6)18-7)31(10)36(49-40)28-35(50-53(13-2,14-3)15-4)29(8)23-22-26-52(47,48)39-42-43-44-45(39)34-24-20-19-21-25-34/h19-21,24-25,29-33,35-37H,12-18,22-23,26-28H2,1-11H3,(H,41,46)/t29-,30-,31-,32-,33-,35-,36-,37-,40+/m0/s1
InChIKeyWEIRUNZOBCIFFP-PDRRCDFNSA-N
MW806.28 g/mol
LogP8.57
Rot. Bonds20

About (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one

(2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one (PubChem CID 10629189) has the molecular formula C40H71N5O6SSi2 and a molecular weight of 806.28 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one
PubChem CID10629189
Molecular FormulaC40H71N5O6SSi2
Molecular Weight806.28 g/mol
Exact Mass805.47
IUPAC Name(2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one
SMILESCC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O[Si](CC)(CC)CC)[C@@H](C)CCCS(=O)(=O)c1nnnn1-c1ccccc1)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H]2C
InChIInChI=1S/C40H71N5O6SSi2/c1-12-33-27-30(9)40(41-38(33)46)32(11)37(51-54(16-5,17-6)18-7)31(10)36(49-40)28-35(50-53(13-2,14-3)15-4)29(8)23-22-26-52(47,48)39-42-43-44-45(39)34-24-20-19-21-25-34/h19-21,24-25,29-33,35-37H,12-18,22-23,26-28H2,1-11H3,(H,41,46)/t29-,30-,31-,32-,33-,35-,36-,37-,40+/m0/s1
InChIKeyWEIRUNZOBCIFFP-PDRRCDFNSA-N
XLogP8.57
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.28
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one?
The IUPAC name of (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one (CID 10629189) is (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one.
What is the SMILES notation for (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one?
The canonical SMILES for (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one is CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O[Si](CC)(CC)CC)[C@@H](C)CCCS(=O)(=O)c1nnnn1-c1ccccc1)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H]2C.
What is the InChIKey of (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one?
The InChIKey is WEIRUNZOBCIFFP-PDRRCDFNSA-N. The full InChI is InChI=1S/C40H71N5O6SSi2/c1-12-33-27-30(9)40(41-38(33)46)32(11)37(51-54(16-5,17-6)18-7)31(10)36(49-40)28-35(50-53(13-2,14-3)15-4)29(8)23-22-26-52(47,48)39-42-43-44-45(39)34-24-20-19-21-25-34/h19-21,24-25,29-33,35-37H,12-18,22-23,26-28H2,1-11H3,(H,41,46)/t29-,30-,31-,32-,33-,35-,36-,37-,40+/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one?
(2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one has a molecular weight of 806.28 g/mol, XLogP of 8.57, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-2-[(2S,3S)-3-methyl-6-(1-phenyltetrazol-5-yl)sulfonyl-2-triethylsilyloxyhexyl]-4-triethylsilyloxy-1-oxa-7-azaspiro[5.5]undecan-8-one is sourced from PubChem (CID 10629189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).