(5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid

C27H38O5 — CID 15031382

IUPAC(5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
SMILESCC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCO)C/C(=C/CCCC(=O)O)C[C@H]12
InChIInChI=1S/C27H38O5/c1-3-4-10-20(2)24(29)14-13-22-23-17-21(11-6-7-12-26(31)32)18-27(23,19-25(22)30)15-8-5-9-16-28/h11,13-14,20,22-25,28-30H,5-7,9-10,12,16-19H2,1-2H3,(H,31,32)/b14-13+,21-11+/t20?,22-,23-,24-,25-,27+/m1/s1
InChIKeyDDJUPWQVZDKUSB-RDSSFFCKSA-N
MW442.60 g/mol
LogP3.69
Rot. Bonds10

About (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid

(5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid (PubChem CID 15031382) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
PubChem CID15031382
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name(5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
SMILESCC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCO)C/C(=C/CCCC(=O)O)C[C@H]12
InChIInChI=1S/C27H38O5/c1-3-4-10-20(2)24(29)14-13-22-23-17-21(11-6-7-12-26(31)32)18-27(23,19-25(22)30)15-8-5-9-16-28/h11,13-14,20,22-25,28-30H,5-7,9-10,12,16-19H2,1-2H3,(H,31,32)/b14-13+,21-11+/t20?,22-,23-,24-,25-,27+/m1/s1
InChIKeyDDJUPWQVZDKUSB-RDSSFFCKSA-N
XLogP3.69
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid (CID 15031382) is (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid is CC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCO)C/C(=C/CCCC(=O)O)C[C@H]12.
What is the InChIKey of (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid?
The InChIKey is DDJUPWQVZDKUSB-RDSSFFCKSA-N. The full InChI is InChI=1S/C27H38O5/c1-3-4-10-20(2)24(29)14-13-22-23-17-21(11-6-7-12-26(31)32)18-27(23,19-25(22)30)15-8-5-9-16-28/h11,13-14,20,22-25,28-30H,5-7,9-10,12,16-19H2,1-2H3,(H,31,32)/b14-13+,21-11+/t20?,22-,23-,24-,25-,27+/m1/s1.
What are the key properties of (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid?
(5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid has a molecular weight of 442.60 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 15031382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).