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

C26H39NO5 — CID 21038468

IUPACmethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H39NO5/c1-4-5-8-18(2)23(28)12-11-21-22-16-19(15-20(22)17-24(21)29)9-6-7-10-25(30)27-14-13-26(31)32-3/h11-12,15,18,20-24,28-29H,6-10,13-14,16-17H2,1-3H3,(H,27,30)/b12-11+/t18-,20+,21-,22+,23-,24-/m1/s1
InChIKeyQDGQSCFAMWNFHM-TYTJFDQZSA-N
MW445.60 g/mol
LogP3.14
Rot. Bonds12

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

methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038468) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038468
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Namemethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H39NO5/c1-4-5-8-18(2)23(28)12-11-21-22-16-19(15-20(22)17-24(21)29)9-6-7-10-25(30)27-14-13-26(31)32-3/h11-12,15,18,20-24,28-29H,6-10,13-14,16-17H2,1-3H3,(H,27,30)/b12-11+/t18-,20+,21-,22+,23-,24-/m1/s1
InChIKeyQDGQSCFAMWNFHM-TYTJFDQZSA-N
XLogP3.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The IUPAC name of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038468) is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.
What is the SMILES notation for methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The canonical SMILES for methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OC)=C[C@H]2C[C@H]1O.
What is the InChIKey of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is QDGQSCFAMWNFHM-TYTJFDQZSA-N. The full InChI is InChI=1S/C26H39NO5/c1-4-5-8-18(2)23(28)12-11-21-22-16-19(15-20(22)17-24(21)29)9-6-7-10-25(30)27-14-13-26(31)32-3/h11-12,15,18,20-24,28-29H,6-10,13-14,16-17H2,1-3H3,(H,27,30)/b12-11+/t18-,20+,21-,22+,23-,24-/m1/s1.
What are the key properties of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate has a molecular weight of 445.60 g/mol, XLogP of 3.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).