(1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

C69H97N9O18S6 — CID 158637363

About (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

(1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (PubChem CID 158637363) has the molecular formula C69H97N9O18S6 and a molecular weight of 1532.98 g/mol. Its IUPAC name is (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

Molecular Properties

• Compound Name: (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• PubChem CID: 158637363
• Molecular Formula: C69H97N9O18S6
• Molecular Weight: 1532.98 g/mol
• Exact Mass: 1531.53
• IUPAC Name: (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• SMILES: CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)O2.CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C)C(=O)NCC(=O)O2.CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O2
• InChI: InChI=1S/C27H35N3O6S2.2C21H31N3O6S2/c1-17(2)21-14-19(31)13-20-10-6-7-11-37-38-16-23(30-25(21)33)27(35)29-22(12-18-8-4-3-5-9-18)26(34)28-15-24(32)36-20;2*1-12(2)16-9-14(25)8-15-6-4-5-7-31-32-11-17(24-20(16)28)21(29)23-13(3)19(27)22-10-18(26)30-15/h3-6,8-10,17,20-23H,7,11-16H2,1-2H3,(H,28,34)(H,29,35)(H,30,33);2*4,6,12-13,15-17H,5,7-11H2,1-3H3,(H,22,27)(H,23,29)(H,24,28)/b10-6+;2*6-4+/t20-,21-,22-,23-;13-,15+,16+,17+;13-,15-,16-,17-/m101/s1
• InChIKey: HZXYXUPRYJSUTD-PWWSFKFZSA-N
• XLogP: 4.16
• TPSA: 392.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.98
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The IUPAC name of (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (CID 158637363) is (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

What is the SMILES notation for (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The canonical SMILES for (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)O2.CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C)C(=O)NCC(=O)O2.CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O2.

What is the InChIKey of (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The InChIKey is HZXYXUPRYJSUTD-PWWSFKFZSA-N. The full InChI is InChI=1S/C27H35N3O6S2.2C21H31N3O6S2/c1-17(2)21-14-19(31)13-20-10-6-7-11-37-38-16-23(30-25(21)33)27(35)29-22(12-18-8-4-3-5-9-18)26(34)28-15-24(32)36-20;2*1-12(2)16-9-14(25)8-15-6-4-5-7-31-32-11-17(24-20(16)28)21(29)23-13(3)19(27)22-10-18(26)30-15/h3-6,8-10,17,20-23H,7,11-16H2,1-2H3,(H,28,34)(H,29,35)(H,30,33);2*4,6,12-13,15-17H,5,7-11H2,1-3H3,(H,22,27)(H,23,29)(H,24,28)/b10-6+;2*6-4+/t20-,21-,22-,23-;13-,15+,16+,17+;13-,15-,16-,17-/m101/s1.

What are the key properties of (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

(1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone has a molecular weight of 1532.98 g/mol, XLogP of 4.16, 5 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is sourced from PubChem (CID 158637363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).