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

C33H43NO6S — CID 155445273

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-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)cc1OC/C=C/C1=C(C(=O)O)N2C(=O)[C@](C)([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C33H43NO6S/c1-7-8-9-11-22-17-25(36)28(24-16-20(4)13-14-23(24)19(2)3)26(18-22)40-15-10-12-27-29(30(37)38)34-31(39)33(6,21(5)35)32(34)41-27/h10,12,16-18,21,23-24,32,35-36H,2,7-9,11,13-15H2,1,3-6H3,(H,37,38)/b12-10+/t21-,23+,24-,32-,33+/m1/s1
InChIKeyWSJHVYUZHRWVLZ-AHJFKPIJSA-N
MW581.78 g/mol
LogP6.67
Rot. Bonds12

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155445273) has the molecular formula C33H43NO6S and a molecular weight of 581.78 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155445273
Molecular FormulaC33H43NO6S
Molecular Weight581.78 g/mol
Exact Mass581.28
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-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)cc1OC/C=C/C1=C(C(=O)O)N2C(=O)[C@](C)([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C33H43NO6S/c1-7-8-9-11-22-17-25(36)28(24-16-20(4)13-14-23(24)19(2)3)26(18-22)40-15-10-12-27-29(30(37)38)34-31(39)33(6,21(5)35)32(34)41-27/h10,12,16-18,21,23-24,32,35-36H,2,7-9,11,13-15H2,1,3-6H3,(H,37,38)/b12-10+/t21-,23+,24-,32-,33+/m1/s1
InChIKeyWSJHVYUZHRWVLZ-AHJFKPIJSA-N
XLogP6.67
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 56.67
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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155445273) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-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)cc1OC/C=C/C1=C(C(=O)O)N2C(=O)[C@](C)([C@@H](C)O)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WSJHVYUZHRWVLZ-AHJFKPIJSA-N. The full InChI is InChI=1S/C33H43NO6S/c1-7-8-9-11-22-17-25(36)28(24-16-20(4)13-14-23(24)19(2)3)26(18-22)40-15-10-12-27-29(30(37)38)34-31(39)33(6,21(5)35)32(34)41-27/h10,12,16-18,21,23-24,32,35-36H,2,7-9,11,13-15H2,1,3-6H3,(H,37,38)/b12-10+/t21-,23+,24-,32-,33+/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 581.78 g/mol, XLogP of 6.67, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]prop-1-enyl]-6-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155445273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).