(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

C26H42N4O6S2 — CID 131955085

IUPAC(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
SMILESC/C=C1/NC(=O)[C@@H](CSC)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C\CCSC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C26H42N4O6S2/c1-8-18-23(32)30-22(16(4)5)26(35)36-17(11-9-10-12-37-6)13-20(31)29-21(15(2)3)25(34)28-19(14-38-7)24(33)27-18/h8-9,11,15-17,19,21-22H,10,12-14H2,1-7H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/b11-9-,18-8+/t17-,19-,21-,22+/m1/s1
InChIKeyPWXQNRMJZSFVIV-NXZSSKSQSA-N
MW570.78 g/mol
LogP1.76
Rot. Bonds8

About (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

(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 (PubChem CID 131955085) has the molecular formula C26H42N4O6S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131955085
Molecular FormulaC26H42N4O6S2
Molecular Weight570.78 g/mol
Exact Mass570.25
IUPAC Name(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
SMILESC/C=C1/NC(=O)[C@@H](CSC)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C\CCSC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C26H42N4O6S2/c1-8-18-23(32)30-22(16(4)5)26(35)36-17(11-9-10-12-37-6)13-20(31)29-21(15(2)3)25(34)28-19(14-38-7)24(33)27-18/h8-9,11,15-17,19,21-22H,10,12-14H2,1-7H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/b11-9-,18-8+/t17-,19-,21-,22+/m1/s1
InChIKeyPWXQNRMJZSFVIV-NXZSSKSQSA-N
XLogP1.76
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-methylsulfanyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 73387483
(7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
CID 123716293
(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
(4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone
CID 159999301
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] butanethioate
CID 73387268
(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
S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate
CID 123981531
(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
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)
CID 160893441
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1/NC(=O)[C@@H](CSC)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C\CCSC)OC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (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?
The InChIKey is PWXQNRMJZSFVIV-NXZSSKSQSA-N. The full InChI is InChI=1S/C26H42N4O6S2/c1-8-18-23(32)30-22(16(4)5)26(35)36-17(11-9-10-12-37-6)13-20(31)29-21(15(2)3)25(34)28-19(14-38-7)24(33)27-18/h8-9,11,15-17,19,21-22H,10,12-14H2,1-7H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/b11-9-,18-8+/t17-,19-,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.78 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131955085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).