7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid

C91H96N8O28S3 — CID 158945114

IUPAC7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)cc(OS(=O)(=O)Oc3cc(C(=O)CCCOCCn4cc(COCCOCCCC(=O)C(CCNC(=O)c5cccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)c5)S(=O)(=O)O)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C91H96N8O28S3/c1-55-19-22-69(23-20-55)128(110,111)34-26-75(102)60-15-8-16-62(38-60)88(107)92-27-25-84(129(112,113)114)76(103)18-10-30-120-32-33-121-54-65-50-97(96-95-65)28-31-119-29-9-17-74(101)61-21-24-77(124-91-87(106)86(105)85(104)83(51-100)125-91)82(41-61)127-130(115,116)126-68-36-56(52-122-80-44-72-70(42-78(80)117-2)89(108)98-48-63-13-6-4-11-58(63)39-66(98)46-93-72)35-57(37-68)53-123-81-45-73-71(43-79(81)118-3)90(109)99-49-64-14-7-5-12-59(64)40-67(99)47-94-73/h4-8,11-16,19-24,35-38,41-47,50,66-67,83-87,91,100,104-106H,9-10,17-18,25-34,39-40,48-49,51-54H2,1-3H3,(H,92,107)(H,112,113,114)/t66-,67-,83+,84?,85-,86-,87+,91?/m0/s1
InChIKeyJKSNCFKDBVETAS-HOEVOOLGSA-N
MW1846.00 g/mol
LogP7.89
Rot. Bonds43

About 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid

7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid (PubChem CID 158945114) has the molecular formula C91H96N8O28S3 and a molecular weight of 1846.00 g/mol. Its IUPAC name is 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid.

Molecular Properties

Compound Name7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid
PubChem CID158945114
Molecular FormulaC91H96N8O28S3
Molecular Weight1846.00 g/mol
Exact Mass1844.55
IUPAC Name7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)cc(OS(=O)(=O)Oc3cc(C(=O)CCCOCCn4cc(COCCOCCCC(=O)C(CCNC(=O)c5cccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)c5)S(=O)(=O)O)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C91H96N8O28S3/c1-55-19-22-69(23-20-55)128(110,111)34-26-75(102)60-15-8-16-62(38-60)88(107)92-27-25-84(129(112,113)114)76(103)18-10-30-120-32-33-121-54-65-50-97(96-95-65)28-31-119-29-9-17-74(101)61-21-24-77(124-91-87(106)86(105)85(104)83(51-100)125-91)82(41-61)127-130(115,116)126-68-36-56(52-122-80-44-72-70(42-78(80)117-2)89(108)98-48-63-13-6-4-11-58(63)39-66(98)46-93-72)35-57(37-68)53-123-81-45-73-71(43-79(81)118-3)90(109)99-49-64-14-7-5-12-59(64)40-67(99)47-94-73/h4-8,11-16,19-24,35-38,41-47,50,66-67,83-87,91,100,104-106H,9-10,17-18,25-34,39-40,48-49,51-54H2,1-3H3,(H,92,107)(H,112,113,114)/t66-,67-,83+,84?,85-,86-,87+,91?/m0/s1
InChIKeyJKSNCFKDBVETAS-HOEVOOLGSA-N
XLogP7.89
TPSA481.46 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds43
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001846.00
LogP ≤ 57.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid?
The IUPAC name of 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid (CID 158945114) is 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid.
What is the SMILES notation for 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid?
The canonical SMILES for 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)cc(OS(=O)(=O)Oc3cc(C(=O)CCCOCCn4cc(COCCOCCCC(=O)C(CCNC(=O)c5cccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)c5)S(=O)(=O)O)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O.
What is the InChIKey of 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid?
The InChIKey is JKSNCFKDBVETAS-HOEVOOLGSA-N. The full InChI is InChI=1S/C91H96N8O28S3/c1-55-19-22-69(23-20-55)128(110,111)34-26-75(102)60-15-8-16-62(38-60)88(107)92-27-25-84(129(112,113)114)76(103)18-10-30-120-32-33-121-54-65-50-97(96-95-65)28-31-119-29-9-17-74(101)61-21-24-77(124-91-87(106)86(105)85(104)83(51-100)125-91)82(41-61)127-130(115,116)126-68-36-56(52-122-80-44-72-70(42-78(80)117-2)89(108)98-48-63-13-6-4-11-58(63)39-66(98)46-93-72)35-57(37-68)53-123-81-45-73-71(43-79(81)118-3)90(109)99-49-64-14-7-5-12-59(64)40-67(99)47-94-73/h4-8,11-16,19-24,35-38,41-47,50,66-67,83-87,91,100,104-106H,9-10,17-18,25-34,39-40,48-49,51-54H2,1-3H3,(H,92,107)(H,112,113,114)/t66-,67-,83+,84?,85-,86-,87+,91?/m0/s1.
What are the key properties of 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid?
7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid has a molecular weight of 1846.00 g/mol, XLogP of 7.89, 43 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[1-[2-[4-[3-[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-1-[[3-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-4-oxoheptane-3-sulfonic acid is sourced from PubChem (CID 158945114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).