S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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 159204682) has the molecular formula C69H93IN4O21S3 and a molecular weight of 1537.61 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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	159204682
Molecular Formula	C69H93IN4O21S3
Molecular Weight	1537.61 g/mol
Exact Mass	1536.45
IUPAC Name	S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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(=O)Nc1ccc(CN)cc1)[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)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/C69H93IN4O21S3/c1-15-74(66(82)72-40-21-19-39(31-71)20-22-40)43-32-88-48(29-47(43)84-11)93-60-55(79)53(36(5)90-65(60)92-46-18-16-17-33(2)23-25-68-42(27-34(3)75)45(77)30-69(68,83)41(51(46)68)24-26-96-98-67(8,9)10)73-95-49-28-44(76)62(38(7)89-49)97-63(81)50-35(4)52(70)58(61(87-14)57(50)85-12)94-64-56(80)59(86-13)54(78)37(6)91-64/h17,19-22,24,36-38,42-44,46-49,51,53-56,59-60,62,64-65,73,76,78-80,83H,15,26-32,71H2,1-14H3,(H,72,82)/b33-17-,41-24+/t36-,37+,38-,42?,43+,44+,46+,47+,48+,49+,51?,53-,54+,55+,56-,59-,60-,62-,64+,65+,68?,69+/m1/s1
InChIKey	RLHGHZUQGVLBPW-DAPRNWCWSA-N
XLogP	6.11
TPSA	333.51 Å²
H-Bond Donors	8
H-Bond Acceptors	26
Rotatable Bonds	24
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1537.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	8
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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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 159204682) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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(=O)Nc1ccc(CN)cc1)[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)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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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 RLHGHZUQGVLBPW-DAPRNWCWSA-N. The full InChI is InChI=1S/C69H93IN4O21S3/c1-15-74(66(82)72-40-21-19-39(31-71)20-22-40)43-32-88-48(29-47(43)84-11)93-60-55(79)53(36(5)90-65(60)92-46-18-16-17-33(2)23-25-68-42(27-34(3)75)45(77)30-69(68,83)41(51(46)68)24-26-96-98-67(8,9)10)73-95-49-28-44(76)62(38(7)89-49)97-63(81)50-35(4)52(70)58(61(87-14)57(50)85-12)94-64-56(80)59(86-13)54(78)37(6)91-64/h17,19-22,24,36-38,42-44,46-49,51,53-56,59-60,62,64-65,73,76,78-80,83H,15,26-32,71H2,1-14H3,(H,72,82)/b33-17-,41-24+/t36-,37+,38-,42?,43+,44+,46+,47+,48+,49+,51?,53-,54+,55+,56-,59-,60-,62-,64+,65+,68?,69+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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)-5-[(2S,4S,5S)-5-[[4-(aminomethyl)phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(4Z,8R,10E,11S)-10-[2-(tert-butyldisulfanyl)ethylidene]-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]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 159204682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).