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

C32H43NO9S2 — CID 25136764

IUPACethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-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)(=O)c2ccccc2)[C@H]2SC(CCOC(C)=O)=C(C)N12
InChIInChI=1S/C32H43NO9S2/c1-7-39-29(36)27-26-28(35)42-31(41-24-17-19(4)13-14-23(24)18(2)3)32(26,44(37,38)22-11-9-8-10-12-22)30-33(27)20(5)25(43-30)15-16-40-21(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+/m1/s1
InChIKeyODIQOLRIVZHZGG-PTDHVBCCSA-N
MW649.83 g/mol
LogP4.68
Rot. Bonds10

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

ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate (PubChem CID 25136764) has the molecular formula C32H43NO9S2 and a molecular weight of 649.83 g/mol. Its IUPAC name is ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
PubChem CID25136764
Molecular FormulaC32H43NO9S2
Molecular Weight649.83 g/mol
Exact Mass649.24
IUPAC Nameethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-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)(=O)c2ccccc2)[C@H]2SC(CCOC(C)=O)=C(C)N12
InChIInChI=1S/C32H43NO9S2/c1-7-39-29(36)27-26-28(35)42-31(41-24-17-19(4)13-14-23(24)18(2)3)32(26,44(37,38)22-11-9-8-10-12-22)30-33(27)20(5)25(43-30)15-16-40-21(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+/m1/s1
InChIKeyODIQOLRIVZHZGG-PTDHVBCCSA-N
XLogP4.68
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-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 (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The IUPAC name of ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate (CID 25136764) is ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate.
What is the SMILES notation for ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The canonical SMILES for ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-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)(=O)c2ccccc2)[C@H]2SC(CCOC(C)=O)=C(C)N12.
What is the InChIKey of ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The InChIKey is ODIQOLRIVZHZGG-PTDHVBCCSA-N. The full InChI is InChI=1S/C32H43NO9S2/c1-7-39-29(36)27-26-28(35)42-31(41-24-17-19(4)13-14-23(24)18(2)3)32(26,44(37,38)22-11-9-8-10-12-22)30-33(27)20(5)25(43-30)15-16-40-21(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+/m1/s1.
What are the key properties of ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate has a molecular weight of 649.83 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,7S,8S,11S)-4-(2-acetyloxyethyl)-1-(benzenesulfonyl)-5-methyl-11-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-9-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate is sourced from PubChem (CID 25136764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).