(1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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

C65H96N8O18S6 — CID 159617582

IUPAC(1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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
SMILESC/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)C[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O.CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCC(=O)NCC(=O)O2.CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)C[C@H](C(C)C)C(=O)N2)OC(=O)C[C@@H]1O
InChIInChI=1S/C23H36N2O6S2.C22H31N3O6S2.C20H29N3O6S2/c1-13(2)17-10-15(26)9-16-7-5-6-8-32-33-12-18(24-22(17)29)23(30)25-21(14(3)4)19(27)11-20(28)31-16;1-4-17-21(29)23-11-19(27)31-15-7-5-6-8-32-33-12-18(22(30)24-17)25-20(28)16(13(2)3)10-14(26)9-15;1-12(2)15-8-13(24)7-14-5-3-4-6-30-31-11-16(23-19(15)27)20(28)22-9-17(25)21-10-18(26)29-14/h5,7,13-14,16-19,21,27H,6,8-12H2,1-4H3,(H,24,29)(H,25,30);4-5,7,13,15-16,18H,6,8-12H2,1-3H3,(H,23,29)(H,24,30)(H,25,28);3,5,12,14-16H,4,6-11H2,1-2H3,(H,21,25)(H,22,28)(H,23,27)/b7-5+;7-5+,17-4-;5-3+/t16-,17-,18-,19+,21-;15-,16-,18-;14-,15-,16-/m111/s1
InChIKeyMNMAMYMICSZHHB-KPQGKHGLSA-N
MW1469.92 g/mol
LogP4.34
Rot. Bonds4

About (1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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 159617582) has the molecular formula C65H96N8O18S6 and a molecular weight of 1469.92 g/mol. Its IUPAC name is (1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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 CID159617582
Molecular FormulaC65H96N8O18S6
Molecular Weight1469.92 g/mol
Exact Mass1468.52
IUPAC Name(1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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
SMILESC/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)C[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O.CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCC(=O)NCC(=O)O2.CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)C[C@H](C(C)C)C(=O)N2)OC(=O)C[C@@H]1O
InChIInChI=1S/C23H36N2O6S2.C22H31N3O6S2.C20H29N3O6S2/c1-13(2)17-10-15(26)9-16-7-5-6-8-32-33-12-18(24-22(17)29)23(30)25-21(14(3)4)19(27)11-20(28)31-16;1-4-17-21(29)23-11-19(27)31-15-7-5-6-8-32-33-12-18(22(30)24-17)25-20(28)16(13(2)3)10-14(26)9-15;1-12(2)15-8-13(24)7-14-5-3-4-6-30-31-11-16(23-19(15)27)20(28)22-9-17(25)21-10-18(26)29-14/h5,7,13-14,16-19,21,27H,6,8-12H2,1-4H3,(H,24,29)(H,25,30);4-5,7,13,15-16,18H,6,8-12H2,1-3H3,(H,23,29)(H,24,30)(H,25,28);3,5,12,14-16H,4,6-11H2,1-2H3,(H,21,25)(H,22,28)(H,23,27)/b7-5+;7-5+,17-4-;5-3+/t16-,17-,18-,19+,21-;15-,16-,18-;14-,15-,16-/m111/s1
InChIKeyMNMAMYMICSZHHB-KPQGKHGLSA-N
XLogP4.34
TPSA383.14 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.92
LogP ≤ 54.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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 with MolForge

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Related Compounds

(1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 25009973
(1S,5S,6R,9S,20R)-5-hydroxy-20-methyl-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 90716577
(7R,16E,21R)-7-[(4-fluorophenyl)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 161039729
(1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 87471884
(1S,5R,6R,9S,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 173087681
(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
(1S,10S,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 91110640
(1S,4S,7Z,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 59027511
(1S,5R,6R,15E,20S)-5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 51349109
5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 75628706
(1S,5S,6R,9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 71717929
(1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 44544456

Frequently Asked Questions

What is the IUPAC name of (1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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 159617582) is (1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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 C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)C[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O.CC(C)[C@H]1CC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCC(=O)NCC(=O)O2.CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)C[C@H](C(C)C)C(=O)N2)OC(=O)C[C@@H]1O.
What is the InChIKey of (1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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 MNMAMYMICSZHHB-KPQGKHGLSA-N. The full InChI is InChI=1S/C23H36N2O6S2.C22H31N3O6S2.C20H29N3O6S2/c1-13(2)17-10-15(26)9-16-7-5-6-8-32-33-12-18(24-22(17)29)23(30)25-21(14(3)4)19(27)11-20(28)31-16;1-4-17-21(29)23-11-19(27)31-15-7-5-6-8-32-33-12-18(22(30)24-17)25-20(28)16(13(2)3)10-14(26)9-15;1-12(2)15-8-13(24)7-14-5-3-4-6-30-31-11-16(23-19(15)27)20(28)22-9-17(25)21-10-18(26)29-14/h5,7,13-14,16-19,21,27H,6,8-12H2,1-4H3,(H,24,29)(H,25,30);4-5,7,13,15-16,18H,6,8-12H2,1-3H3,(H,23,29)(H,24,30)(H,25,28);3,5,12,14-16H,4,6-11H2,1-2H3,(H,21,25)(H,22,28)(H,23,27)/b7-5+;7-5+,17-4-;5-3+/t16-,17-,18-,19+,21-;15-,16-,18-;14-,15-,16-/m111/s1.
What are the key properties of (1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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 1469.92 g/mol, XLogP of 4.34, 4 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7Z,10S,16E,21R)-7-ethylidene-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,5S,6R,9S,15E,20R)-5-hydroxy-6,20-di(propan-2-yl)-2-oxa-11,12-dithia-7,22-diazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(1S,10S,16E,21R)-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 159617582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).