[[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C69H89IN4O27S4 — CID 121322335

IUPAC[[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCN(C(=O)OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)[C@H]1CO[C@@H](O[C@H]2C(O[C@H]3C#C/C=C\C#C[C@@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSSC)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
InChIInChI=1S/C69H89IN4O27S4/c1-12-73(68(85)94-32-93-63(82)38-20-18-37(19-21-38)30-74-45(77)22-23-46(74)78)40-31-92-47(28-44(40)87-6)99-60-55(80)52(34(3)96-66(60)98-43-17-15-13-14-16-25-69(86)29-42(76)53(71-67(84)91-10)50(43)39(69)24-26-103-105-102-11)72-101-48-27-41(75)62(36(5)95-48)104-64(83)49-33(2)51(70)58(61(90-9)57(49)88-7)100-65-56(81)59(89-8)54(79)35(4)97-65/h13-14,22-24,34-38,40-41,43-44,47-48,52,54-56,59-60,62,65-66,72,75,79-81,86H,12,18-21,26-32H2,1-11H3,(H,71,84)/b14-13-,39-24+/t34-,35+,36-,37?,38?,40+,41+,43+,44+,47+,48+,52-,54+,55+,56-,59-,60-,62-,65+,66?,69-/m1/s1
InChIKeyBSTRYYBFDXRZPR-UGGDBZIMSA-N
MW1661.64 g/mol
LogP4.28
Rot. Bonds27

About [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 121322335) has the molecular formula C69H89IN4O27S4 and a molecular weight of 1661.64 g/mol. Its IUPAC name is [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID121322335
Molecular FormulaC69H89IN4O27S4
Molecular Weight1661.64 g/mol
Exact Mass1660.36
IUPAC Name[[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCN(C(=O)OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)[C@H]1CO[C@@H](O[C@H]2C(O[C@H]3C#C/C=C\C#C[C@@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSSC)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
InChIInChI=1S/C69H89IN4O27S4/c1-12-73(68(85)94-32-93-63(82)38-20-18-37(19-21-38)30-74-45(77)22-23-46(74)78)40-31-92-47(28-44(40)87-6)99-60-55(80)52(34(3)96-66(60)98-43-17-15-13-14-16-25-69(86)29-42(76)53(71-67(84)91-10)50(43)39(69)24-26-103-105-102-11)72-101-48-27-41(75)62(36(5)95-48)104-64(83)49-33(2)51(70)58(61(90-9)57(49)88-7)100-65-56(81)59(89-8)54(79)35(4)97-65/h13-14,22-24,34-38,40-41,43-44,47-48,52,54-56,59-60,62,65-66,72,75,79-81,86H,12,18-21,26-32H2,1-11H3,(H,71,84)/b14-13-,39-24+/t34-,35+,36-,37?,38?,40+,41+,43+,44+,47+,48+,52-,54+,55+,56-,59-,60-,62-,65+,66?,69-/m1/s1
InChIKeyBSTRYYBFDXRZPR-UGGDBZIMSA-N
XLogP4.28
TPSA389.63 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.64
LogP ≤ 54.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 121322335) is [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CCN(C(=O)OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)[C@H]1CO[C@@H](O[C@H]2C(O[C@H]3C#C/C=C\C#C[C@@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSSC)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 [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is BSTRYYBFDXRZPR-UGGDBZIMSA-N. The full InChI is InChI=1S/C69H89IN4O27S4/c1-12-73(68(85)94-32-93-63(82)38-20-18-37(19-21-38)30-74-45(77)22-23-46(74)78)40-31-92-47(28-44(40)87-6)99-60-55(80)52(34(3)96-66(60)98-43-17-15-13-14-16-25-69(86)29-42(76)53(71-67(84)91-10)50(43)39(69)24-26-103-105-102-11)72-101-48-27-41(75)62(36(5)95-48)104-64(83)49-33(2)51(70)58(61(90-9)57(49)88-7)100-65-56(81)59(89-8)54(79)35(4)97-65/h13-14,22-24,34-38,40-41,43-44,47-48,52,54-56,59-60,62,65-66,72,75,79-81,86H,12,18-21,26-32H2,1-11H3,(H,71,84)/b14-13-,39-24+/t34-,35+,36-,37?,38?,40+,41+,43+,44+,47+,48+,52-,54+,55+,56-,59-,60-,62-,65+,66?,69-/m1/s1.
What are the key properties of [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 1661.64 g/mol, XLogP of 4.28, 27 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4S,6S)-6-[(3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylcarbamoyl]oxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 121322335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).