(1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone

C25H36N4O7S — CID 134302380

IUPAC(1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone
SMILESC/C=C1\NC(=O)[C@H]2CS/C(O)=C\C/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C25H36N4O7S/c1-6-16-22(32)29-21(14(4)5)25(35)36-15-9-7-8-10-19(31)37-12-17(23(33)26-16)27-24(34)20(13(2)3)28-18(30)11-15/h6-7,9-10,13-15,17,20-21,31H,8,11-12H2,1-5H3,(H,26,33)(H,27,34)(H,28,30)(H,29,32)/b9-7+,16-6-,19-10-/t15-,17-,20-,21?/m1/s1
InChIKeyLYCXQLWYVWJLJG-BHTZHPBFSA-N
MW536.65 g/mol
LogP1.18
Rot. Bonds2

About (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone

(1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone (PubChem CID 134302380) has the molecular formula C25H36N4O7S and a molecular weight of 536.65 g/mol. Its IUPAC name is (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone.

Molecular Properties

Compound Name(1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone
PubChem CID134302380
Molecular FormulaC25H36N4O7S
Molecular Weight536.65 g/mol
Exact Mass536.23
IUPAC Name(1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone
SMILESC/C=C1\NC(=O)[C@H]2CS/C(O)=C\C/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C25H36N4O7S/c1-6-16-22(32)29-21(14(4)5)25(35)36-15-9-7-8-10-19(31)37-12-17(23(33)26-16)27-24(34)20(13(2)3)28-18(30)11-15/h6-7,9-10,13-15,17,20-21,31H,8,11-12H2,1-5H3,(H,26,33)(H,27,34)(H,28,30)(H,29,32)/b9-7+,16-6-,19-10-/t15-,17-,20-,21?/m1/s1
InChIKeyLYCXQLWYVWJLJG-BHTZHPBFSA-N
XLogP1.18
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone with MolForge

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Related Compounds

(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,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,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-13-thia-12-thionia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 145161675
(1S,7Z,10S,17E,22R)-7-ethylidene-4,22-di(propan-2-yl)-2-oxa-13,14-dithia-12-thionia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone
CID 163532973
(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
CID 155416048
(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 158617668
(7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 58329956
(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone
CID 11284377
(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
CID 158756950
(6E)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 10302474
(3S,6E,9S,12R,16S)-6-ethylidene-16-[(Z)-4-methylsulfanylbut-1-enyl]-9-(methylsulfanylmethyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 131955085
(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone
CID 11354395

Frequently Asked Questions

What is the IUPAC name of (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone?
The IUPAC name of (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone (CID 134302380) is (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone.
What is the SMILES notation for (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone?
The canonical SMILES for (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone is C/C=C1\NC(=O)[C@H]2CS/C(O)=C\C/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O.
What is the InChIKey of (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone?
The InChIKey is LYCXQLWYVWJLJG-BHTZHPBFSA-N. The full InChI is InChI=1S/C25H36N4O7S/c1-6-16-22(32)29-21(14(4)5)25(35)36-15-9-7-8-10-19(31)37-12-17(23(33)26-16)27-24(34)20(13(2)3)28-18(30)11-15/h6-7,9-10,13-15,17,20-21,31H,8,11-12H2,1-5H3,(H,26,33)(H,27,34)(H,28,30)(H,29,32)/b9-7+,16-6-,19-10-/t15-,17-,20-,21?/m1/s1.
What are the key properties of (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone?
(1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone has a molecular weight of 536.65 g/mol, XLogP of 1.18, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone is sourced from PubChem (CID 134302380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).