(2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

C36H45N3O6S2 — CID 89023735

About (2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

(2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (PubChem CID 89023735) has the molecular formula C36H45N3O6S2 and a molecular weight of 679.91 g/mol. Its IUPAC name is (2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-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,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• PubChem CID: 89023735
• Molecular Formula: C36H45N3O6S2
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.27
• IUPAC Name: (2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• SMILES: C=S1(=O)CCC(NC(=O)c2cccc(-n3ncc4c3C=C3CC[C@@H]5C(C(O)C[C@@]6(C)C5CC[C@]6(OC(=O)CC)C(=O)S)[C@@]3(C)C4)c2)C1
• InChI: InChI=1S/C36H45N3O6S2/c1-5-30(41)45-36(33(43)46)13-11-27-26-10-9-23-16-28-22(17-34(23,2)31(26)29(40)18-35(27,36)3)19-37-39(28)25-8-6-7-21(15-25)32(42)38-24-12-14-47(4,44)20-24/h6-8,15-16,19,24,26-27,29,31,40H,4-5,9-14,17-18,20H2,1-3H3,(H,38,42)(H,43,46)/t24?,26-,27?,29?,31?,34-,35-,36-,47?/m0/s1
• InChIKey: IYWLHUCCFJHUBS-VKGWYVTHSA-N
• XLogP: 4.39
• TPSA: 127.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-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,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-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 89023735) is (2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-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,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-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,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is C=S1(=O)CCC(NC(=O)c2cccc(-n3ncc4c3C=C3CC[C@@H]5C(C(O)C[C@@]6(C)C5CC[C@]6(OC(=O)CC)C(=O)S)[C@@]3(C)C4)c2)C1.

What is the InChIKey of (2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-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 IYWLHUCCFJHUBS-VKGWYVTHSA-N. The full InChI is InChI=1S/C36H45N3O6S2/c1-5-30(41)45-36(33(43)46)13-11-27-26-10-9-23-16-28-22(17-34(23,2)31(26)29(40)18-35(27,36)3)19-37-39(28)25-8-6-7-21(15-25)32(42)38-24-12-14-47(4,44)20-24/h6-8,15-16,19,24,26-27,29,31,40H,4-5,9-14,17-18,20H2,1-3H3,(H,38,42)(H,43,46)/t24?,26-,27?,29?,31?,34-,35-,36-,47?/m0/s1.

What are the key properties of (2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

(2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-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 679.91 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,13S,17R,18S,20S)-20-hydroxy-2,18-dimethyl-7-[3-[(1-methylidene-1-oxothiolan-3-yl)carbamoyl]phenyl]-17-propanoyloxy-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 89023735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).