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

C30H39NO6S — CID 155445280

IUPAC(6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2S1
InChIInChI=1S/C30H39NO6S/c1-6-7-8-9-19-13-22(33)26(21-12-17(4)10-11-20(21)16(2)3)23(14-19)37-15-24-27(30(35)36)31-28(34)25(18(5)32)29(31)38-24/h12-14,18,20-21,25,29,32-33H,2,6-11,15H2,1,3-5H3,(H,35,36)/t18-,20+,21-,25+,29?/m1/s1
InChIKeyMJBZZIZBMJEJIP-JPEIOQSVSA-N
MW541.71 g/mol
LogP5.73
Rot. Bonds11

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

(6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155445280) has the molecular formula C30H39NO6S and a molecular weight of 541.71 g/mol. Its IUPAC name is (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155445280
Molecular FormulaC30H39NO6S
Molecular Weight541.71 g/mol
Exact Mass541.25
IUPAC Name(6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2S1
InChIInChI=1S/C30H39NO6S/c1-6-7-8-9-19-13-22(33)26(21-12-17(4)10-11-20(21)16(2)3)23(14-19)37-15-24-27(30(35)36)31-28(34)25(18(5)32)29(31)38-24/h12-14,18,20-21,25,29,32-33H,2,6-11,15H2,1,3-5H3,(H,35,36)/t18-,20+,21-,25+,29?/m1/s1
InChIKeyMJBZZIZBMJEJIP-JPEIOQSVSA-N
XLogP5.73
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155445280) is (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-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)cc1OCC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2S1.
What is the InChIKey of (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MJBZZIZBMJEJIP-JPEIOQSVSA-N. The full InChI is InChI=1S/C30H39NO6S/c1-6-7-8-9-19-13-22(33)26(21-12-17(4)10-11-20(21)16(2)3)23(14-19)37-15-24-27(30(35)36)31-28(34)25(18(5)32)29(31)38-24/h12-14,18,20-21,25,29,32-33H,2,6-11,15H2,1,3-5H3,(H,35,36)/t18-,20+,21-,25+,29?/m1/s1.
What are the key properties of (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 541.71 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155445280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).