(6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C31H43NO6S2 — CID 155445421

About (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155445421) has the molecular formula C31H43NO6S2 and a molecular weight of 589.82 g/mol. Its IUPAC name is (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 155445421
• Molecular Formula: C31H43NO6S2
• Molecular Weight: 589.82 g/mol
• Exact Mass: 589.25
• IUPAC Name: (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCSCC1=C(C(=O)O)N2C(O)[C@H]([C@@H](C)O)C2S1
• InChI: InChI=1S/C31H43NO6S2/c1-6-7-8-9-20-13-23(34)27(22-12-18(4)10-11-21(22)17(2)3)24(14-20)38-16-39-15-25-28(31(36)37)32-29(35)26(19(5)33)30(32)40-25/h12-14,19,21-22,26,29-30,33-35H,2,6-11,15-16H2,1,3-5H3,(H,36,37)/t19-,21+,22-,26+,29?,30?/m1/s1
• InChIKey: AZDAUCCIEKXZHZ-QILMJPTQSA-N
• XLogP: 6.21
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.82
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155445421) is (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCSCC1=C(C(=O)O)N2C(O)[C@H]([C@@H](C)O)C2S1.

What is the InChIKey of (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is AZDAUCCIEKXZHZ-QILMJPTQSA-N. The full InChI is InChI=1S/C31H43NO6S2/c1-6-7-8-9-20-13-23(34)27(22-12-18(4)10-11-21(22)17(2)3)24(14-20)38-16-39-15-25-28(31(36)37)32-29(35)26(19(5)33)30(32)40-25/h12-14,19,21-22,26,29-30,33-35H,2,6-11,15-16H2,1,3-5H3,(H,36,37)/t19-,21+,22-,26+,29?,30?/m1/s1.

What are the key properties of (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 589.82 g/mol, XLogP of 6.21, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155445421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).