(2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

C31H36FN3O4S — CID 89024549

IUPAC(2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
SMILESC[C@H]1C[C@@H]2C(C(O)C[C@@]3(C)C2CC[C@]3(OC(=O)C2CC2)C(=O)S)[C@@]2(C)Cc3cnn(-c4ccc(F)nc4)c3C=C12
InChIInChI=1S/C31H36FN3O4S/c1-16-10-20-21-8-9-31(28(38)40,39-27(37)17-4-5-17)30(21,3)13-24(36)26(20)29(2)12-18-14-34-35(23(18)11-22(16)29)19-6-7-25(32)33-15-19/h6-7,11,14-17,20-21,24,26,36H,4-5,8-10,12-13H2,1-3H3,(H,38,40)/t16-,20-,21?,24?,26?,29-,30-,31-/m0/s1
InChIKeyBKBAAXPNLZLENV-VVNIYPEESA-N
MW565.71 g/mol
LogP4.95
Rot. Bonds4

About (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

(2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (PubChem CID 89024549) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-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(2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
PubChem CID89024549
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name(2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
SMILESC[C@H]1C[C@@H]2C(C(O)C[C@@]3(C)C2CC[C@]3(OC(=O)C2CC2)C(=O)S)[C@@]2(C)Cc3cnn(-c4ccc(F)nc4)c3C=C12
InChIInChI=1S/C31H36FN3O4S/c1-16-10-20-21-8-9-31(28(38)40,39-27(37)17-4-5-17)30(21,3)13-24(36)26(20)29(2)12-18-14-34-35(23(18)11-22(16)29)19-6-7-25(32)33-15-19/h6-7,11,14-17,20-21,24,26,36H,4-5,8-10,12-13H2,1-3H3,(H,38,40)/t16-,20-,21?,24?,26?,29-,30-,31-/m0/s1
InChIKeyBKBAAXPNLZLENV-VVNIYPEESA-N
XLogP4.95
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-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 (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (CID 89024549) is (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-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 (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-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 (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is C[C@H]1C[C@@H]2C(C(O)C[C@@]3(C)C2CC[C@]3(OC(=O)C2CC2)C(=O)S)[C@@]2(C)Cc3cnn(-c4ccc(F)nc4)c3C=C12.
What is the InChIKey of (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-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 BKBAAXPNLZLENV-VVNIYPEESA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-16-10-20-21-8-9-31(28(38)40,39-27(37)17-4-5-17)30(21,3)13-24(36)26(20)29(2)12-18-14-34-35(23(18)11-22(16)29)19-6-7-25(32)33-15-19/h6-7,11,14-17,20-21,24,26,36H,4-5,8-10,12-13H2,1-3H3,(H,38,40)/t16-,20-,21?,24?,26?,29-,30-,31-/m0/s1.
What are the key properties of (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?
(2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-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 565.71 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-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 89024549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).