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

C33H45NO6S — CID 155748964

IUPACprop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(COc2cc(CCCCC)cc(O)c2[C@@H]2C=C(C)CC[C@H]2C(C)C)SC2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C33H45NO6S/c1-7-9-10-11-22-16-25(36)29(24-15-20(5)12-13-23(24)19(3)4)26(17-22)40-18-27-30(33(38)39-14-8-2)34-31(37)28(21(6)35)32(34)41-27/h8,15-17,19,21,23-24,28,32,35-36H,2,7,9-14,18H2,1,3-6H3/t21-,23+,24-,28+,32?/m1/s1
InChIKeySVXPLGSJZNFNOV-ZDYVGNLHSA-N
MW583.79 g/mol
LogP6.45
Rot. Bonds13

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

prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 155748964) has the molecular formula C33H45NO6S and a molecular weight of 583.79 g/mol. Its IUPAC name is prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID155748964
Molecular FormulaC33H45NO6S
Molecular Weight583.79 g/mol
Exact Mass583.30
IUPAC Nameprop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(COc2cc(CCCCC)cc(O)c2[C@@H]2C=C(C)CC[C@H]2C(C)C)SC2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C33H45NO6S/c1-7-9-10-11-22-16-25(36)29(24-15-20(5)12-13-23(24)19(3)4)26(17-22)40-18-27-30(33(38)39-14-8-2)34-31(37)28(21(6)35)32(34)41-27/h8,15-17,19,21,23-24,28,32,35-36H,2,7,9-14,18H2,1,3-6H3/t21-,23+,24-,28+,32?/m1/s1
InChIKeySVXPLGSJZNFNOV-ZDYVGNLHSA-N
XLogP6.45
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.79
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

prop-2-enyl (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]methoxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155445248
prop-2-enyl (5R,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]carbonyloxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848376
(5R,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]carbonyloxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164848344
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848407
6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 156727243
prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14373937
(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
[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium
CID 58165229
CID 45275946
CID 45275946
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid
CID 145469946
2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;molecular hydrogen
CID 158177176

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 155748964) is prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(COc2cc(CCCCC)cc(O)c2[C@@H]2C=C(C)CC[C@H]2C(C)C)SC2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SVXPLGSJZNFNOV-ZDYVGNLHSA-N. The full InChI is InChI=1S/C33H45NO6S/c1-7-9-10-11-22-16-25(36)29(24-15-20(5)12-13-23(24)19(3)4)26(17-22)40-18-27-30(33(38)39-14-8-2)34-31(37)28(21(6)35)32(34)41-27/h8,15-17,19,21,23-24,28,32,35-36H,2,7,9-14,18H2,1,3-6H3/t21-,23+,24-,28+,32?/m1/s1.
What are the key properties of prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 583.79 g/mol, XLogP of 6.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 155748964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).