(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C75H95N15O12S6 — CID 158048674

About (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 158048674) has the molecular formula C75H95N15O12S6 and a molecular weight of 1591.08 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• PubChem CID: 158048674
• Molecular Formula: C75H95N15O12S6
• Molecular Weight: 1591.08 g/mol
• Exact Mass: 1589.56
• IUPAC Name: (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• SMILES: CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)C2=CCC(=N2)CNC(=O)C[C@@H](Cc2cccc(CS)c2)OC1=O.CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)C2=CCC(=N2)CNC(=O)C[C@@H](Cn2nncc2CCS)OC1=O.CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)C2=CCC(=N2)CNC(=O)C[C@@H](c2cccc(CCS)c2)OC1=O
• InChI: InChI=1S/2C26H32N4O4S2.C23H31N7O4S2/c1-15(2)22-24(32)34-19(10-16-5-4-6-17(9-16)13-35)11-21(31)27-12-18-7-8-20(28-18)23-30-26(3,14-36-23)25(33)29-22;1-15(2)22-24(32)34-20(17-6-4-5-16(11-17)9-10-35)12-21(31)27-13-18-7-8-19(28-18)23-30-26(3,14-36-23)25(33)29-22;1-13(2)19-21(32)34-16(11-30-15(6-7-35)10-25-29-30)8-18(31)24-9-14-4-5-17(26-14)20-28-23(3,12-36-20)22(33)27-19/h4-6,8-9,15,19,22,35H,7,10-14H2,1-3H3,(H,27,31)(H,29,33);4-6,8,11,15,20,22,35H,7,9-10,12-14H2,1-3H3,(H,27,31)(H,29,33);5,10,13,16,19,35H,4,6-9,11-12H2,1-3H3,(H,24,31)(H,27,33)/t19-,22+,26+;20-,22-,26-;16-,19-,23-/m100/s1
• InChIKey: FJFGNNBSUCXZOF-QVIVSLNESA-N
• XLogP: 6.86
• TPSA: 358.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1591.08
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The IUPAC name of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 158048674) is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

What is the SMILES notation for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The canonical SMILES for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)C2=CCC(=N2)CNC(=O)C[C@@H](Cc2cccc(CS)c2)OC1=O.CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)C2=CCC(=N2)CNC(=O)C[C@@H](Cn2nncc2CCS)OC1=O.CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)C2=CCC(=N2)CNC(=O)C[C@@H](c2cccc(CCS)c2)OC1=O.

What is the InChIKey of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The InChIKey is FJFGNNBSUCXZOF-QVIVSLNESA-N. The full InChI is InChI=1S/2C26H32N4O4S2.C23H31N7O4S2/c1-15(2)22-24(32)34-19(10-16-5-4-6-17(9-16)13-35)11-21(31)27-12-18-7-8-20(28-18)23-30-26(3,14-36-23)25(33)29-22;1-15(2)22-24(32)34-20(17-6-4-5-16(11-17)9-10-35)12-21(31)27-13-18-7-8-19(28-18)23-30-26(3,14-36-23)25(33)29-22;1-13(2)19-21(32)34-16(11-30-15(6-7-35)10-25-29-30)8-18(31)24-9-14-4-5-17(26-14)20-28-23(3,12-36-20)22(33)27-19/h4-6,8-9,15,19,22,35H,7,10-14H2,1-3H3,(H,27,31)(H,29,33);4-6,8,11,15,20,22,35H,7,9-10,12-14H2,1-3H3,(H,27,31)(H,29,33);5,10,13,16,19,35H,4,6-9,11-12H2,1-3H3,(H,24,31)(H,27,33)/t19-,22+,26+;20-,22-,26-;16-,19-,23-/m100/s1.

What are the key properties of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 1591.08 g/mol, XLogP of 6.86, 13 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[[5-(2-sulfanylethyl)triazol-1-yl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione;(5R,8S,11R)-5-methyl-8-propan-2-yl-11-[[3-(sulfanylmethyl)phenyl]methyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 158048674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).