ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate

C32H43NO8S2 — CID 25136598

IUPACethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[C@]2([S@@](=O)c2ccccc2)[C@@H]2SC(CCOC(C)=O)=C(C)N21
InChIInChI=1S/C32H43NO8S2/c1-7-38-29(36)27-26-28(35)41-31(40-24-17-19(4)13-14-23(24)18(2)3)32(26,43(37)22-11-9-8-10-12-22)30-33(27)20(5)25(42-30)15-16-39-21(6)34/h8-12,18-19,23-24,26-27,30-31H,7,13-17H2,1-6H3/t19-,23+,24-,26-,27-,30+,31+,32-,43+/m1/s1
InChIKeyCMMLUZGYIWWWKA-YWHWZMPVSA-N
MW633.83 g/mol
LogP5.01
Rot. Bonds10

About ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate

ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate (PubChem CID 25136598) has the molecular formula C32H43NO8S2 and a molecular weight of 633.83 g/mol. Its IUPAC name is ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
PubChem CID25136598
Molecular FormulaC32H43NO8S2
Molecular Weight633.83 g/mol
Exact Mass633.24
IUPAC Nameethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[C@]2([S@@](=O)c2ccccc2)[C@@H]2SC(CCOC(C)=O)=C(C)N21
InChIInChI=1S/C32H43NO8S2/c1-7-38-29(36)27-26-28(35)41-31(40-24-17-19(4)13-14-23(24)18(2)3)32(26,43(37)22-11-9-8-10-12-22)30-33(27)20(5)25(42-30)15-16-39-21(6)34/h8-12,18-19,23-24,26-27,30-31H,7,13-17H2,1-6H3/t19-,23+,24-,26-,27-,30+,31+,32-,43+/m1/s1
InChIKeyCMMLUZGYIWWWKA-YWHWZMPVSA-N
XLogP5.01
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The IUPAC name of ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate (CID 25136598) is ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate.
What is the SMILES notation for ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The canonical SMILES for ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate is CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[C@]2([S@@](=O)c2ccccc2)[C@@H]2SC(CCOC(C)=O)=C(C)N21.
What is the InChIKey of ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The InChIKey is CMMLUZGYIWWWKA-YWHWZMPVSA-N. The full InChI is InChI=1S/C32H43NO8S2/c1-7-38-29(36)27-26-28(35)41-31(40-24-17-19(4)13-14-23(24)18(2)3)32(26,43(37)22-11-9-8-10-12-22)30-33(27)20(5)25(42-30)15-16-39-21(6)34/h8-12,18-19,23-24,26-27,30-31H,7,13-17H2,1-6H3/t19-,23+,24-,26-,27-,30+,31+,32-,43+/m1/s1.
What are the key properties of ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate has a molecular weight of 633.83 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,7R,8R,11S)-4-(2-acetyloxyethyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-1-[(S)-phenylsulfinyl]-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate is sourced from PubChem (CID 25136598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).