(1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

C60H72N6O12S4 — CID 161153974

IUPAC(1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESO=C1C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N1.O=C1C[C@H]2/C=C/CCSSCC(NC(=O)[C@@H](Cc3ccccc3)N1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)O2
InChIInChI=1S/C30H35N3O6S2.C30H37N3O6S2/c34-26-18-28(36)39-22-13-7-8-14-40-41-19-25(30(38)32-23(26)15-20-9-3-1-4-10-20)33-29(37)24(31-27(35)17-22)16-21-11-5-2-6-12-21;34-26-18-28(36)39-22(13-7-8-14-40)17-27(35)31-24(16-21-11-5-2-6-12-21)29(37)33-25(19-41)30(38)32-23(26)15-20-9-3-1-4-10-20/h1-7,9-13,22-26,34H,8,14-19H2,(H,31,35)(H,32,38)(H,33,37);1-7,9-13,22-26,34,40-41H,8,14-19H2,(H,31,35)(H,32,38)(H,33,37)/b2*13-7+/t22-,23-,24-,25?,26+;22-,23-,24-,25-,26+/m11/s1
InChIKeyUPBBTBRMFGJPQZ-DUOXLBBXSA-N
MW1197.53 g/mol
LogP4.13
Rot. Bonds12

About (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

(1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 161153974) has the molecular formula C60H72N6O12S4 and a molecular weight of 1197.53 g/mol. Its IUPAC name is (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

Compound Name(1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
PubChem CID161153974
Molecular FormulaC60H72N6O12S4
Molecular Weight1197.53 g/mol
Exact Mass1196.41
IUPAC Name(1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESO=C1C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N1.O=C1C[C@H]2/C=C/CCSSCC(NC(=O)[C@@H](Cc3ccccc3)N1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)O2
InChIInChI=1S/C30H35N3O6S2.C30H37N3O6S2/c34-26-18-28(36)39-22-13-7-8-14-40-41-19-25(30(38)32-23(26)15-20-9-3-1-4-10-20)33-29(37)24(31-27(35)17-22)16-21-11-5-2-6-12-21;34-26-18-28(36)39-22(13-7-8-14-40)17-27(35)31-24(16-21-11-5-2-6-12-21)29(37)33-25(19-41)30(38)32-23(26)15-20-9-3-1-4-10-20/h1-7,9-13,22-26,34H,8,14-19H2,(H,31,35)(H,32,38)(H,33,37);1-7,9-13,22-26,34,40-41H,8,14-19H2,(H,31,35)(H,32,38)(H,33,37)/b2*13-7+/t22-,23-,24-,25?,26+;22-,23-,24-,25-,26+/m11/s1
InChIKeyUPBBTBRMFGJPQZ-DUOXLBBXSA-N
XLogP4.13
TPSA267.66 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.53
LogP ≤ 54.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The IUPAC name of (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 161153974) is (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.
What is the SMILES notation for (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The canonical SMILES for (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is O=C1C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N1.O=C1C[C@H]2/C=C/CCSSCC(NC(=O)[C@@H](Cc3ccccc3)N1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)O2.
What is the InChIKey of (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The InChIKey is UPBBTBRMFGJPQZ-DUOXLBBXSA-N. The full InChI is InChI=1S/C30H35N3O6S2.C30H37N3O6S2/c34-26-18-28(36)39-22-13-7-8-14-40-41-19-25(30(38)32-23(26)15-20-9-3-1-4-10-20)33-29(37)24(31-27(35)17-22)16-21-11-5-2-6-12-21;34-26-18-28(36)39-22(13-7-8-14-40)17-27(35)31-24(16-21-11-5-2-6-12-21)29(37)33-25(19-41)30(38)32-23(26)15-20-9-3-1-4-10-20/h1-7,9-13,22-26,34H,8,14-19H2,(H,31,35)(H,32,38)(H,33,37);1-7,9-13,22-26,34,40-41H,8,14-19H2,(H,31,35)(H,32,38)(H,33,37)/b2*13-7+/t22-,23-,24-,25?,26+;22-,23-,24-,25-,26+/m11/s1.
What are the key properties of (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
(1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 1197.53 g/mol, XLogP of 4.13, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 161153974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).