(4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C21H28N6O5S2 — CID 10918220

About (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 10918220) has the molecular formula C21H28N6O5S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

• Compound Name: (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• PubChem CID: 10918220
• Molecular Formula: C21H28N6O5S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.16
• IUPAC Name: (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=S)[C@@H](C)NC(=O)c2coc(n2)[C@H](C)NC(=O)c2csc1n2
• InChI: InChI=1S/C21H28N6O5S2/c1-5-9(2)15-21-26-14(8-34-21)18(31)22-10(3)19-24-13(7-32-19)17(30)23-11(4)20(33)25-12(6-28)16(29)27-15/h7-12,15,28H,5-6H2,1-4H3,(H,22,31)(H,23,30)(H,25,33)(H,27,29)/t9-,10-,11+,12+,15+/m0/s1
• InChIKey: LVYVIJWDZBWXBC-HHHUMZEGSA-N
• XLogP: 1.24
• TPSA: 158.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The IUPAC name of (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 10918220) is (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

What is the SMILES notation for (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The canonical SMILES for (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is CC[C@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=S)[C@@H](C)NC(=O)c2coc(n2)[C@H](C)NC(=O)c2csc1n2.

What is the InChIKey of (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The InChIKey is LVYVIJWDZBWXBC-HHHUMZEGSA-N. The full InChI is InChI=1S/C21H28N6O5S2/c1-5-9(2)15-21-26-14(8-34-21)18(31)22-10(3)19-24-13(7-32-19)17(30)23-11(4)20(33)25-12(6-28)16(29)27-15/h7-12,15,28H,5-6H2,1-4H3,(H,22,31)(H,23,30)(H,25,33)(H,27,29)/t9-,10-,11+,12+,15+/m0/s1.

What are the key properties of (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

(4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 508.63 g/mol, XLogP of 1.24, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 10918220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).