ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate

C27H45NO5 — CID 21038455

IUPACethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OCC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H45NO5/c1-4-6-14-27(3,32)15-9-11-22-23-18-20(17-21(23)19-24(22)29)10-7-8-12-25(30)28-16-13-26(31)33-5-2/h9,11,17,21-24,29,32H,4-8,10,12-16,18-19H2,1-3H3,(H,28,30)/b11-9+/t21-,22+,23-,24+,27-/m0/s1
InChIKeyRTLOLGGCCWURDP-RXMVTXHQSA-N
MW463.66 g/mol
LogP4.45
Rot. Bonds15

About ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate

ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038455) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038455
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
IUPAC Nameethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OCC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H45NO5/c1-4-6-14-27(3,32)15-9-11-22-23-18-20(17-21(23)19-24(22)29)10-7-8-12-25(30)28-16-13-26(31)33-5-2/h9,11,17,21-24,29,32H,4-8,10,12-16,18-19H2,1-3H3,(H,28,30)/b11-9+/t21-,22+,23-,24+,27-/m0/s1
InChIKeyRTLOLGGCCWURDP-RXMVTXHQSA-N
XLogP4.45
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate 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 ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The IUPAC name of ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038455) is ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.
What is the SMILES notation for ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The canonical SMILES for ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OCC)=C[C@H]2C[C@H]1O.
What is the InChIKey of ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is RTLOLGGCCWURDP-RXMVTXHQSA-N. The full InChI is InChI=1S/C27H45NO5/c1-4-6-14-27(3,32)15-9-11-22-23-18-20(17-21(23)19-24(22)29)10-7-8-12-25(30)28-16-13-26(31)33-5-2/h9,11,17,21-24,29,32H,4-8,10,12-16,18-19H2,1-3H3,(H,28,30)/b11-9+/t21-,22+,23-,24+,27-/m0/s1.
What are the key properties of ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate has a molecular weight of 463.66 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).