(4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C36H47NO8 — CID 155445295

IUPAC(4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-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(=O)OC/C=C/C1=C(C(=O)O)N2C(=O)[C@](C)([C@@H](C)O)[C@H]2[C@H]1C
InChIInChI=1S/C36H47NO8/c1-8-9-10-12-24-18-28(39)30(27-17-21(4)14-15-25(27)20(2)3)29(19-24)45-35(43)44-16-11-13-26-22(5)32-36(7,23(6)38)34(42)37(32)31(26)33(40)41/h11,13,17-19,22-23,25,27,32,38-39H,2,8-10,12,14-16H2,1,3-7H3,(H,40,41)/b13-11+/t22-,23+,25-,27+,32+,36+/m0/s1
InChIKeyFQWIBEQPMWOLFM-ROEOPLLESA-N
MW621.77 g/mol
LogP6.80
Rot. Bonds12

About (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155445295) has the molecular formula C36H47NO8 and a molecular weight of 621.77 g/mol. Its IUPAC name is (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155445295
Molecular FormulaC36H47NO8
Molecular Weight621.77 g/mol
Exact Mass621.33
IUPAC Name(4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-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(=O)OC/C=C/C1=C(C(=O)O)N2C(=O)[C@](C)([C@@H](C)O)[C@H]2[C@H]1C
InChIInChI=1S/C36H47NO8/c1-8-9-10-12-24-18-28(39)30(27-17-21(4)14-15-25(27)20(2)3)29(19-24)45-35(43)44-16-11-13-26-22(5)32-36(7,23(6)38)34(42)37(32)31(26)33(40)41/h11,13,17-19,22-23,25,27,32,38-39H,2,8-10,12,14-16H2,1,3-7H3,(H,40,41)/b13-11+/t22-,23+,25-,27+,32+,36+/m0/s1
InChIKeyFQWIBEQPMWOLFM-ROEOPLLESA-N
XLogP6.80
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-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 (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155445295) is (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-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(=O)OC/C=C/C1=C(C(=O)O)N2C(=O)[C@](C)([C@@H](C)O)[C@H]2[C@H]1C.
What is the InChIKey of (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FQWIBEQPMWOLFM-ROEOPLLESA-N. The full InChI is InChI=1S/C36H47NO8/c1-8-9-10-12-24-18-28(39)30(27-17-21(4)14-15-25(27)20(2)3)29(19-24)45-35(43)44-16-11-13-26-22(5)32-36(7,23(6)38)34(42)37(32)31(26)33(40)41/h11,13,17-19,22-23,25,27,32,38-39H,2,8-10,12,14-16H2,1,3-7H3,(H,40,41)/b13-11+/t22-,23+,25-,27+,32+,36+/m0/s1.
What are the key properties of (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 621.77 g/mol, XLogP of 6.80, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,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]carbonyloxyprop-1-enyl]-4,6-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155445295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).