S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate — IUPAC name, SMILES, InChIKey & properties

Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 161004695) has the molecular formula C61H82IN3O20S3 and a molecular weight of 1400.43 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

Compound Name	S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
PubChem CID	161004695
Molecular Formula	C61H82IN3O20S3
Molecular Weight	1400.43 g/mol
Exact Mass	1399.37
IUPAC Name	S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILES	CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C(/C)C#CC45C(CC(C)=O)C(=O)C[C@]4(O)/C(=C/CSSC(C)(C)C#N)C35)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
InChI	InChI=1S/C61H82IN3O20S3/c1-14-64-36-26-78-41(24-40(36)74-10)83-53-48(70)46(31(5)80-58(53)82-39-17-15-16-28(2)18-20-60-35(22-29(3)66)38(68)25-61(60,73)34(44(39)60)19-21-86-88-59(8,9)27-63)65-85-42-23-37(67)55(33(7)79-42)87-56(72)43-30(4)45(62)51(54(77-13)50(43)75-11)84-57-49(71)52(76-12)47(69)32(6)81-57/h16,19,31-33,35-37,39-42,44,46-49,52-53,55,57-58,64-65,67,69-71,73H,14,21-26H2,1-13H3/b28-16-,34-19+/t31-,32+,33-,35?,36+,37+,39+,40+,41+,42+,44?,46-,47+,48+,49-,52-,53-,55-,57+,58+,60?,61+/m1/s1
InChIKey	MESKQIIMDQRBAI-SATTWOLLSA-N
XLogP	4.21
TPSA	310.97 Å²
H-Bond Donors	7
H-Bond Acceptors	26
Rotatable Bonds	23
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.43
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 161004695) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C(/C)C#CC45C(CC(C)=O)C(=O)C[C@]4(O)/C(=C/CSSC(C)(C)C#N)C35)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.

What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is MESKQIIMDQRBAI-SATTWOLLSA-N. The full InChI is InChI=1S/C61H82IN3O20S3/c1-14-64-36-26-78-41(24-40(36)74-10)83-53-48(70)46(31(5)80-58(53)82-39-17-15-16-28(2)18-20-60-35(22-29(3)66)38(68)25-61(60,73)34(44(39)60)19-21-86-88-59(8,9)27-63)65-85-42-23-37(67)55(33(7)79-42)87-56(72)43-30(4)45(62)51(54(77-13)50(43)75-11)84-57-49(71)52(76-12)47(69)32(6)81-57/h16,19,31-33,35-37,39-42,44,46-49,52-53,55,57-58,64-65,67,69-71,73H,14,21-26H2,1-13H3/b28-16-,34-19+/t31-,32+,33-,35?,36+,37+,39+,40+,41+,42+,44?,46-,47+,48+,49-,52-,53-,55-,57+,58+,60?,61+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

Where does this data come from?

All data for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(2-cyanopropan-2-yldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 161004695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).