S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate

C55H71N3O15S3 — CID 135271914

IUPACS-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate
SMILESC#C/C=C\C#C[C@H](OC1CC(O)[C@H](NOC2CC[C@H](SC(=O)c3c(C)c(C)c(OC4C[C@H](OC)C(O)[C@H](C)O4)c(OC)c3OC)C(C)O2)C(C)O1)C1=C(NC(=O)OC)C(=O)CC(C)/C1=C/CSSc1c(C)cncc1C
InChIInChI=1S/C55H71N3O15S3/c1-14-15-16-17-18-39(46-36(28(2)23-37(59)48(46)57-55(63)67-13)21-22-74-76-53-29(3)26-56-27-30(53)4)71-43-24-38(60)47(34(8)69-43)58-73-42-20-19-41(33(7)68-42)75-54(62)45-31(5)32(6)50(52(66-12)51(45)65-11)72-44-25-40(64-10)49(61)35(9)70-44/h1,15-16,21,26-28,33-35,38-44,47,49,58,60-61H,19-20,22-25H2,2-13H3,(H,57,63)/b16-15-,36-21-/t28?,33?,34?,35-,38?,39-,40-,41-,42?,43?,44?,47+,49?/m0/s1
InChIKeyXXCWIKCCYVPKAL-OMIXKIQJSA-N
MW1110.38 g/mol
LogP7.54
Rot. Bonds18

About S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate

S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate (PubChem CID 135271914) has the molecular formula C55H71N3O15S3 and a molecular weight of 1110.38 g/mol. Its IUPAC name is S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate.

Molecular Properties

Compound NameS-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate
PubChem CID135271914
Molecular FormulaC55H71N3O15S3
Molecular Weight1110.38 g/mol
Exact Mass1109.40
IUPAC NameS-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate
SMILESC#C/C=C\C#C[C@H](OC1CC(O)[C@H](NOC2CC[C@H](SC(=O)c3c(C)c(C)c(OC4C[C@H](OC)C(O)[C@H](C)O4)c(OC)c3OC)C(C)O2)C(C)O1)C1=C(NC(=O)OC)C(=O)CC(C)/C1=C/CSSc1c(C)cncc1C
InChIInChI=1S/C55H71N3O15S3/c1-14-15-16-17-18-39(46-36(28(2)23-37(59)48(46)57-55(63)67-13)21-22-74-76-53-29(3)26-56-27-30(53)4)71-43-24-38(60)47(34(8)69-43)58-73-42-20-19-41(33(7)68-42)75-54(62)45-31(5)32(6)50(52(66-12)51(45)65-11)72-44-25-40(64-10)49(61)35(9)70-44/h1,15-16,21,26-28,33-35,38-44,47,49,58,60-61H,19-20,22-25H2,2-13H3,(H,57,63)/b16-15-,36-21-/t28?,33?,34?,35-,38?,39-,40-,41-,42?,43?,44?,47+,49?/m0/s1
InChIKeyXXCWIKCCYVPKAL-OMIXKIQJSA-N
XLogP7.54
TPSA220.92 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.38
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate?
The IUPAC name of S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate (CID 135271914) is S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate.
What is the SMILES notation for S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate?
The canonical SMILES for S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate is C#C/C=C\C#C[C@H](OC1CC(O)[C@H](NOC2CC[C@H](SC(=O)c3c(C)c(C)c(OC4C[C@H](OC)C(O)[C@H](C)O4)c(OC)c3OC)C(C)O2)C(C)O1)C1=C(NC(=O)OC)C(=O)CC(C)/C1=C/CSSc1c(C)cncc1C.
What is the InChIKey of S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate?
The InChIKey is XXCWIKCCYVPKAL-OMIXKIQJSA-N. The full InChI is InChI=1S/C55H71N3O15S3/c1-14-15-16-17-18-39(46-36(28(2)23-37(59)48(46)57-55(63)67-13)21-22-74-76-53-29(3)26-56-27-30(53)4)71-43-24-38(60)47(34(8)69-43)58-73-42-20-19-41(33(7)68-42)75-54(62)45-31(5)32(6)50(52(66-12)51(45)65-11)72-44-25-40(64-10)49(61)35(9)70-44/h1,15-16,21,26-28,33-35,38-44,47,49,58,60-61H,19-20,22-25H2,2-13H3,(H,57,63)/b16-15-,36-21-/t28?,33?,34?,35-,38?,39-,40-,41-,42?,43?,44?,47+,49?/m0/s1.
What are the key properties of S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate?
S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate has a molecular weight of 1110.38 g/mol, XLogP of 7.54, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[(3,5-dimethyl-4-pyridinyl)disulfanyl]ethylidene]-2-(methoxycarbonylamino)-5-methyl-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate is sourced from PubChem (CID 135271914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).