5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid

C24H35NO5 — CID 123661665

IUPAC5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
SMILESCC#CCC(C)C(O)C=CC1C(OC(C)=O)CC2CC(=CCCCC(=O)O)CC21N
InChIInChI=1S/C24H35NO5/c1-4-5-8-16(2)21(27)12-11-20-22(30-17(3)26)14-19-13-18(15-24(19,20)25)9-6-7-10-23(28)29/h9,11-12,16,19-22,27H,6-8,10,13-15,25H2,1-3H3,(H,28,29)
InChIKeyNOHVVKOYLMEZPH-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.19
Rot. Bonds9

About 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid

5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid (PubChem CID 123661665) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
PubChem CID123661665
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
SMILESCC#CCC(C)C(O)C=CC1C(OC(C)=O)CC2CC(=CCCCC(=O)O)CC21N
InChIInChI=1S/C24H35NO5/c1-4-5-8-16(2)21(27)12-11-20-22(30-17(3)26)14-19-13-18(15-24(19,20)25)9-6-7-10-23(28)29/h9,11-12,16,19-22,27H,6-8,10,13-15,25H2,1-3H3,(H,28,29)
InChIKeyNOHVVKOYLMEZPH-UHFFFAOYSA-N
XLogP3.19
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid?
The IUPAC name of 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid (CID 123661665) is 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid is CC#CCC(C)C(O)C=CC1C(OC(C)=O)CC2CC(=CCCCC(=O)O)CC21N.
What is the InChIKey of 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid?
The InChIKey is NOHVVKOYLMEZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-4-5-8-16(2)21(27)12-11-20-22(30-17(3)26)14-19-13-18(15-24(19,20)25)9-6-7-10-23(28)29/h9,11-12,16,19-22,27H,6-8,10,13-15,25H2,1-3H3,(H,28,29).
What are the key properties of 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid?
5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid has a molecular weight of 417.55 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 123661665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).