(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

C32H37FN2O4S — CID 163689281

IUPAC(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
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C3CCC(OC(=O)C4CCC4)(C(=O)S)C3(C)CC(O)[C@@H]12
InChIInChI=1S/C32H37FN2O4S/c1-30-15-19-17-34-35(22-9-7-21(33)8-10-22)25(19)14-20(30)6-11-23-24-12-13-32(29(38)40,39-28(37)18-4-3-5-18)31(24,2)16-26(36)27(23)30/h7-10,14,17-18,23-24,26-27,36H,3-6,11-13,15-16H2,1-2H3,(H,38,40)/t23?,24?,26?,27-,30?,31?,32?/m1/s1
InChIKeyJRNRKDBWWFWSDC-KLAAJGIJSA-N
MW564.72 g/mol
LogP5.70
Rot. Bonds4

About (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

(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 (PubChem CID 163689281) has the molecular formula C32H37FN2O4S and a molecular weight of 564.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163689281
Molecular FormulaC32H37FN2O4S
Molecular Weight564.72 g/mol
Exact Mass564.25
IUPAC Name(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
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C3CCC(OC(=O)C4CCC4)(C(=O)S)C3(C)CC(O)[C@@H]12
InChIInChI=1S/C32H37FN2O4S/c1-30-15-19-17-34-35(22-9-7-21(33)8-10-22)25(19)14-20(30)6-11-23-24-12-13-32(29(38)40,39-28(37)18-4-3-5-18)31(24,2)16-26(36)27(23)30/h7-10,14,17-18,23-24,26-27,36H,3-6,11-13,15-16H2,1-2H3,(H,38,40)/t23?,24?,26?,27-,30?,31?,32?/m1/s1
InChIKeyJRNRKDBWWFWSDC-KLAAJGIJSA-N
XLogP5.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(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
(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)-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
(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
(13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 163560665
[(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-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89196036
(1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 143784713
(1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 143784937
2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
CID 10050883
[(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
S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 89196018

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C3CCC(OC(=O)C4CCC4)(C(=O)S)C3(C)CC(O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JRNRKDBWWFWSDC-KLAAJGIJSA-N. The full InChI is InChI=1S/C32H37FN2O4S/c1-30-15-19-17-34-35(22-9-7-21(33)8-10-22)25(19)14-20(30)6-11-23-24-12-13-32(29(38)40,39-28(37)18-4-3-5-18)31(24,2)16-26(36)27(23)30/h7-10,14,17-18,23-24,26-27,36H,3-6,11-13,15-16H2,1-2H3,(H,38,40)/t23?,24?,26?,27-,30?,31?,32?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.72 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163689281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).