S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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 162086793) has the molecular formula C60H81IN2O20S3 and a molecular weight of 1373.41 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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	162086793
Molecular Formula	C60H81IN2O20S3
Molecular Weight	1373.41 g/mol
Exact Mass	1372.36
IUPAC Name	S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(cyclopropyldisulfanyl)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/CSSC4CC4)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/C60H81IN2O20S3/c1-12-62-36-26-76-41(24-40(36)72-8)81-53-48(68)46(30(5)78-58(53)80-39-15-13-14-27(2)18-20-59-35(22-28(3)64)38(66)25-60(59,71)34(44(39)59)19-21-84-86-33-16-17-33)63-83-42-23-37(65)55(32(7)77-42)85-56(70)43-29(4)45(61)51(54(75-11)50(43)73-9)82-57-49(69)52(74-10)47(67)31(6)79-57/h14,19,30-33,35-37,39-42,44,46-49,52-53,55,57-58,62-63,65,67-69,71H,12,16-17,21-26H2,1-11H3/b27-14-,34-19+/t30-,31+,32-,35?,36+,37+,39+,40+,41+,42+,44?,46-,47+,48+,49-,52-,53-,55-,57+,58+,59?,60+/m1/s1
InChIKey	YEAYBCOKYBNYAL-LOADBBDESA-N
XLogP	4.07
TPSA	287.18 Å²
H-Bond Donors	7
H-Bond Acceptors	25
Rotatable Bonds	23
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.41
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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 162086793) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(4Z,8R,10E,11S)-10-[2-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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/CSSC4CC4)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-(cyclopropyldisulfanyl)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 YEAYBCOKYBNYAL-LOADBBDESA-N. The full InChI is InChI=1S/C60H81IN2O20S3/c1-12-62-36-26-76-41(24-40(36)72-8)81-53-48(68)46(30(5)78-58(53)80-39-15-13-14-27(2)18-20-59-35(22-28(3)64)38(66)25-60(59,71)34(44(39)59)19-21-84-86-33-16-17-33)63-83-42-23-37(65)55(32(7)77-42)85-56(70)43-29(4)45(61)51(54(75-11)50(43)73-9)82-57-49(69)52(74-10)47(67)31(6)79-57/h14,19,30-33,35-37,39-42,44,46-49,52-53,55,57-58,62-63,65,67-69,71H,12,16-17,21-26H2,1-11H3/b27-14-,34-19+/t30-,31+,32-,35?,36+,37+,39+,40+,41+,42+,44?,46-,47+,48+,49-,52-,53-,55-,57+,58+,59?,60+/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-(cyclopropyldisulfanyl)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-(cyclopropyldisulfanyl)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 162086793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).