(2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C36H58N2O6 — CID 162878962

About (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

(2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162878962) has the molecular formula C36H58N2O6 and a molecular weight of 614.87 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162878962
• Molecular Formula: C36H58N2O6
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.43
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]2(O)C[C@H](Cc3ccnc(N)c3)C3(CCCC3)[C@H]2O)[C@H](O)C1
• InChI: InChI=1S/C36H58N2O6/c1-2-3-5-10-25-13-14-27(31(40)22-25)11-6-4-7-12-29(33(41)42)30(39)15-19-36(44)24-28(21-26-16-20-38-32(37)23-26)35(34(36)43)17-8-9-18-35/h13-14,16,20,23,25,27-31,34,39-40,43-44H,2-12,15,17-19,21-22,24H2,1H3,(H2,37,38)(H,41,42)/t25-,27-,28+,29+,30-,31-,34-,36-/m1/s1
• InChIKey: CUBAXKVLIDUBBY-CRKIHHPLSA-N
• XLogP: 5.80
• TPSA: 157.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.87
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The IUPAC name of (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162878962) is (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

What is the SMILES notation for (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The canonical SMILES for (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]2(O)C[C@H](Cc3ccnc(N)c3)C3(CCCC3)[C@H]2O)[C@H](O)C1.

What is the InChIKey of (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is CUBAXKVLIDUBBY-CRKIHHPLSA-N. The full InChI is InChI=1S/C36H58N2O6/c1-2-3-5-10-25-13-14-27(31(40)22-25)11-6-4-7-12-29(33(41)42)30(39)15-19-36(44)24-28(21-26-16-20-38-32(37)23-26)35(34(36)43)17-8-9-18-35/h13-14,16,20,23,25,27-31,34,39-40,43-44H,2-12,15,17-19,21-22,24H2,1H3,(H2,37,38)(H,41,42)/t25-,27-,28+,29+,30-,31-,34-,36-/m1/s1.

What are the key properties of (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

(2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 614.87 g/mol, XLogP of 5.80, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R)-3-[(1S,3R,4R)-1-[(2-amino-4-pyridinyl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162878962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).