[(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C32H54N2O9 — CID 57033363

IUPAC[(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](NC(=O)CN(CCO)CCOC(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H54N2O9/c1-6-32(4,5)31(40)43-27-16-23(33-28(38)19-34(11-13-35)12-14-41-21(3)36)15-22-8-7-20(2)26(30(22)27)10-9-25-17-24(37)18-29(39)42-25/h20,22-27,30,35,37H,6-19H2,1-5H3,(H,33,38)/t20-,22-,23-,24+,25-,26-,27-,30-/m0/s1
InChIKeyURRHWLGFLITAQC-WOSAKAIFSA-N
MW610.79 g/mol
LogP2.60
Rot. Bonds14

About [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 57033363) has the molecular formula C32H54N2O9 and a molecular weight of 610.79 g/mol. Its IUPAC name is [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID57033363
Molecular FormulaC32H54N2O9
Molecular Weight610.79 g/mol
Exact Mass610.38
IUPAC Name[(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](NC(=O)CN(CCO)CCOC(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H54N2O9/c1-6-32(4,5)31(40)43-27-16-23(33-28(38)19-34(11-13-35)12-14-41-21(3)36)15-22-8-7-20(2)26(30(22)27)10-9-25-17-24(37)18-29(39)42-25/h20,22-27,30,35,37H,6-19H2,1-5H3,(H,33,38)/t20-,22-,23-,24+,25-,26-,27-,30-/m0/s1
InChIKeyURRHWLGFLITAQC-WOSAKAIFSA-N
XLogP2.60
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.79
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 57033363) is [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](NC(=O)CN(CCO)CCOC(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is URRHWLGFLITAQC-WOSAKAIFSA-N. The full InChI is InChI=1S/C32H54N2O9/c1-6-32(4,5)31(40)43-27-16-23(33-28(38)19-34(11-13-35)12-14-41-21(3)36)15-22-8-7-20(2)26(30(22)27)10-9-25-17-24(37)18-29(39)42-25/h20,22-27,30,35,37H,6-19H2,1-5H3,(H,33,38)/t20-,22-,23-,24+,25-,26-,27-,30-/m0/s1.
What are the key properties of [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 610.79 g/mol, XLogP of 2.60, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 57033363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).