[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate

C33H39FN2O5S — CID 25255283

IUPAC[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)C1CC1)C(=O)SCCO
InChIInChI=1S/C33H39FN2O5S/c1-31-16-20-18-35-36(23-8-6-22(34)7-9-23)26(20)15-21(31)5-10-24-25-11-12-33(30(40)42-14-13-37,41-29(39)19-3-4-19)32(25,2)17-27(38)28(24)31/h6-9,15,18-19,24-25,27-28,37-38H,3-5,10-14,16-17H2,1-2H3/t24-,25-,27-,28+,31-,32-,33-/m0/s1
InChIKeyQCGDAZUDTHLHMG-WHMHCDCPSA-N
MW594.75 g/mol
LogP5.11
Rot. Bonds6

About [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate

[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate (PubChem CID 25255283) has the molecular formula C33H39FN2O5S and a molecular weight of 594.75 g/mol. Its IUPAC name is [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate
PubChem CID25255283
Molecular FormulaC33H39FN2O5S
Molecular Weight594.75 g/mol
Exact Mass594.26
IUPAC Name[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)C1CC1)C(=O)SCCO
InChIInChI=1S/C33H39FN2O5S/c1-31-16-20-18-35-36(23-8-6-22(34)7-9-23)26(20)15-21(31)5-10-24-25-11-12-33(30(40)42-14-13-37,41-29(39)19-3-4-19)32(25,2)17-27(38)28(24)31/h6-9,15,18-19,24-25,27-28,37-38H,3-5,10-14,16-17H2,1-2H3/t24-,25-,27-,28+,31-,32-,33-/m0/s1
InChIKeyQCGDAZUDTHLHMG-WHMHCDCPSA-N
XLogP5.11
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate with MolForge

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Related Compounds

(1S)-17-(cyclobutanecarbonyloxy)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 163689281
[(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate
CID 143784979
[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1-methyltriazole-4-carboxylate
CID 25255584
[(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate
CID 88584900
[(2R,13S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1-methyltriazole-4-carboxylate
CID 89196019
(2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89195976
(1S,2R,13S,14S,17R,18S,20S)-17-carbamothioyloxy-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89196040
[(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate
CID 153256352
[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate
CID 25255783
[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1-methyltriazole-4-carboxylate
CID 89195980
[(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate
CID 143785027
(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(4-methyl-4,5-dihydro-1,3-thiazole-5-carbonyl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 88591368

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate?
The IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate (CID 25255283) is [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate?
The canonical SMILES for [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)C1CC1)C(=O)SCCO.
What is the InChIKey of [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate?
The InChIKey is QCGDAZUDTHLHMG-WHMHCDCPSA-N. The full InChI is InChI=1S/C33H39FN2O5S/c1-31-16-20-18-35-36(23-8-6-22(34)7-9-23)26(20)15-21(31)5-10-24-25-11-12-33(30(40)42-14-13-37,41-29(39)19-3-4-19)32(25,2)17-27(38)28(24)31/h6-9,15,18-19,24-25,27-28,37-38H,3-5,10-14,16-17H2,1-2H3/t24-,25-,27-,28+,31-,32-,33-/m0/s1.
What are the key properties of [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate?
[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate has a molecular weight of 594.75 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate is sourced from PubChem (CID 25255283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).