[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C34H63NO5Si2 — CID 59916841

IUPAC[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCCCNC(=O)C[C@@H](CC(CC[C@@H]1[C@@H]2C(=CC(C)CC2OC(=O)C(C)CC)C=C[C@@H]1C)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C34H63NO5Si2/c1-12-14-19-35-32(36)23-29(40-42(9,10)11)22-28(39-41(6,7)8)17-18-30-26(5)15-16-27-20-24(3)21-31(33(27)30)38-34(37)25(4)13-2/h15-16,20,24-26,28-31,33H,12-14,17-19,21-23H2,1-11H3,(H,35,36)/t24?,25?,26-,28?,29+,30-,31?,33-/m0/s1
InChIKeyYDMBDMFCPDZKEG-VOGLYGCYSA-N
MW622.05 g/mol
LogP8.27
Rot. Bonds17

About [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 59916841) has the molecular formula C34H63NO5Si2 and a molecular weight of 622.05 g/mol. Its IUPAC name is [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID59916841
Molecular FormulaC34H63NO5Si2
Molecular Weight622.05 g/mol
Exact Mass621.42
IUPAC Name[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCCCNC(=O)C[C@@H](CC(CC[C@@H]1[C@@H]2C(=CC(C)CC2OC(=O)C(C)CC)C=C[C@@H]1C)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C34H63NO5Si2/c1-12-14-19-35-32(36)23-29(40-42(9,10)11)22-28(39-41(6,7)8)17-18-30-26(5)15-16-27-20-24(3)21-31(33(27)30)38-34(37)25(4)13-2/h15-16,20,24-26,28-31,33H,12-14,17-19,21-23H2,1-11H3,(H,35,36)/t24?,25?,26-,28?,29+,30-,31?,33-/m0/s1
InChIKeyYDMBDMFCPDZKEG-VOGLYGCYSA-N
XLogP8.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.05
LogP ≤ 58.27
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 [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 59916841) is [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCCCNC(=O)C[C@@H](CC(CC[C@@H]1[C@@H]2C(=CC(C)CC2OC(=O)C(C)CC)C=C[C@@H]1C)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is YDMBDMFCPDZKEG-VOGLYGCYSA-N. The full InChI is InChI=1S/C34H63NO5Si2/c1-12-14-19-35-32(36)23-29(40-42(9,10)11)22-28(39-41(6,7)8)17-18-30-26(5)15-16-27-20-24(3)21-31(33(27)30)38-34(37)25(4)13-2/h15-16,20,24-26,28-31,33H,12-14,17-19,21-23H2,1-11H3,(H,35,36)/t24?,25?,26-,28?,29+,30-,31?,33-/m0/s1.
What are the key properties of [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 622.05 g/mol, XLogP of 8.27, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-7-oxo-3,5-bis(trimethylsilyloxy)heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 59916841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).