[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C41H77NO5Si2 — CID 14477893

IUPAC[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCCCNC(=O)C[C@@H](C[C@@H](CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H77NO5Si2/c1-17-19-24-42-36(43)28-33(47-49(15,16)40(8,9)10)27-32(46-48(13,14)39(5,6)7)22-23-34-30(4)20-21-31-25-29(3)26-35(37(31)34)45-38(44)41(11,12)18-2/h20-21,25,29-30,32-35,37H,17-19,22-24,26-28H2,1-16H3,(H,42,43)/t29-,30-,32+,33+,34-,35-,37-/m0/s1
InChIKeyDWGQLBZXAJVZOQ-WKDNCVGSSA-N
MW720.24 g/mol
LogP11.00
Rot. Bonds17

About [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 14477893) has the molecular formula C41H77NO5Si2 and a molecular weight of 720.24 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID14477893
Molecular FormulaC41H77NO5Si2
Molecular Weight720.24 g/mol
Exact Mass719.53
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCCCNC(=O)C[C@@H](C[C@@H](CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H77NO5Si2/c1-17-19-24-42-36(43)28-33(47-49(15,16)40(8,9)10)27-32(46-48(13,14)39(5,6)7)22-23-34-30(4)20-21-31-25-29(3)26-35(37(31)34)45-38(44)41(11,12)18-2/h20-21,25,29-30,32-35,37H,17-19,22-24,26-28H2,1-16H3,(H,42,43)/t29-,30-,32+,33+,34-,35-,37-/m0/s1
InChIKeyDWGQLBZXAJVZOQ-WKDNCVGSSA-N
XLogP11.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.24
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 14477893) is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCCCNC(=O)C[C@@H](C[C@@H](CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is DWGQLBZXAJVZOQ-WKDNCVGSSA-N. The full InChI is InChI=1S/C41H77NO5Si2/c1-17-19-24-42-36(43)28-33(47-49(15,16)40(8,9)10)27-32(46-48(13,14)39(5,6)7)22-23-34-30(4)20-21-31-25-29(3)26-35(37(31)34)45-38(44)41(11,12)18-2/h20-21,25,29-30,32-35,37H,17-19,22-24,26-28H2,1-16H3,(H,42,43)/t29-,30-,32+,33+,34-,35-,37-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 720.24 g/mol, XLogP of 11.00, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 14477893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).