(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3,17-dithia-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-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C50H60N8O8S6 — CID 162152603

About (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 162152603) has the molecular formula C50H60N8O8S6 and a molecular weight of 1093.48 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• PubChem CID: 162152603
• Molecular Formula: C50H60N8O8S6
• Molecular Weight: 1093.48 g/mol
• Exact Mass: 1092.29
• IUPAC Name: (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3,17-dithia-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-3,17-dithia-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)c2csc(n2)CNC(=O)C[C@@H](Cc2cccc(CS)c2)OC1=O.CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](c2cccc(CCS)c2)OC1=O
• InChI: InChI=1S/2C25H30N4O4S3/c1-14(2)21-23(31)33-17(8-15-5-4-6-16(7-15)11-34)9-19(30)26-10-20-27-18(12-35-20)22-29-25(3,13-36-22)24(32)28-21;1-14(2)21-23(31)33-18(16-6-4-5-15(9-16)7-8-34)10-19(30)26-11-20-27-17(12-35-20)22-29-25(3,13-36-22)24(32)28-21/h4-7,12,14,17,21,34H,8-11,13H2,1-3H3,(H,26,30)(H,28,32);4-6,9,12,14,18,21,34H,7-8,10-11,13H2,1-3H3,(H,26,30)(H,28,32)/t17-,21+,25+;18-,21-,25-/m10/s1
• InChIKey: ZLKIBDBTBASHRR-BTJCGKFYSA-N
• XLogP: 6.45
• TPSA: 219.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1093.48
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 162152603) is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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)c2csc(n2)CNC(=O)C[C@@H](Cc2cccc(CS)c2)OC1=O.CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(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-3,17-dithia-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-3,17-dithia-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 ZLKIBDBTBASHRR-BTJCGKFYSA-N. The full InChI is InChI=1S/2C25H30N4O4S3/c1-14(2)21-23(31)33-17(8-15-5-4-6-16(7-15)11-34)9-19(30)26-10-20-27-18(12-35-20)22-29-25(3,13-36-22)24(32)28-21;1-14(2)21-23(31)33-18(16-6-4-5-15(9-16)7-8-34)10-19(30)26-11-20-27-17(12-35-20)22-29-25(3,13-36-22)24(32)28-21/h4-7,12,14,17,21,34H,8-11,13H2,1-3H3,(H,26,30)(H,28,32);4-6,9,12,14,18,21,34H,7-8,10-11,13H2,1-3H3,(H,26,30)(H,28,32)/t17-,21+,25+;18-,21-,25-/m10/s1.

What are the key properties of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[3-(2-sulfanylethyl)phenyl]-10-oxa-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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-3,17-dithia-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 1093.48 g/mol, XLogP of 6.45, 8 rotatable bonds, 6 hydrogen bond donors, and 18 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-3,17-dithia-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-3,17-dithia-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 162152603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).