[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C36H59NO7 — CID 11061142

IUPAC[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCNC(=O)C[C@@H](C[C@@H](CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C)OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C36H59NO7/c1-6-25(4)36(39)44-31-21-24(3)20-27-15-14-26(5)30(35(27)31)17-16-28(42-33-12-8-10-18-40-33)22-29(23-32(38)37-7-2)43-34-13-9-11-19-41-34/h14-15,20,24-26,28-31,33-35H,6-13,16-19,21-23H2,1-5H3,(H,37,38)/t24-,25-,26-,28+,29+,30-,31-,33?,34?,35-/m0/s1
InChIKeyBQUOZNADQXYUKQ-HHOJKBGWSA-N
MW617.87 g/mol
LogP6.87
Rot. Bonds15

About [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 11061142) has the molecular formula C36H59NO7 and a molecular weight of 617.87 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID11061142
Molecular FormulaC36H59NO7
Molecular Weight617.87 g/mol
Exact Mass617.43
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCNC(=O)C[C@@H](C[C@@H](CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C)OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C36H59NO7/c1-6-25(4)36(39)44-31-21-24(3)20-27-15-14-26(5)30(35(27)31)17-16-28(42-33-12-8-10-18-40-33)22-29(23-32(38)37-7-2)43-34-13-9-11-19-41-34/h14-15,20,24-26,28-31,33-35H,6-13,16-19,21-23H2,1-5H3,(H,37,38)/t24-,25-,26-,28+,29+,30-,31-,33?,34?,35-/m0/s1
InChIKeyBQUOZNADQXYUKQ-HHOJKBGWSA-N
XLogP6.87
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.87
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-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 [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 11061142) is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CCNC(=O)C[C@@H](C[C@@H](CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C)OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is BQUOZNADQXYUKQ-HHOJKBGWSA-N. The full InChI is InChI=1S/C36H59NO7/c1-6-25(4)36(39)44-31-21-24(3)20-27-15-14-26(5)30(35(27)31)17-16-28(42-33-12-8-10-18-40-33)22-29(23-32(38)37-7-2)43-34-13-9-11-19-41-34/h14-15,20,24-26,28-31,33-35H,6-13,16-19,21-23H2,1-5H3,(H,37,38)/t24-,25-,26-,28+,29+,30-,31-,33?,34?,35-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 617.87 g/mol, XLogP of 6.87, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-bis(oxan-2-yloxy)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 11061142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).