[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C76H80N8O23S2 — CID 158142810

IUPAC[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
SMILESC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)CCCOCCn6cc(COCCNC(=O)c7ccc(C(=O)CCS(=O)(=O)c8ccc(C)cc8)cc7)nn6)ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C76H80N8O23S2/c1-44-8-15-56(16-9-44)108(94,95)24-18-62(87)49-10-12-50(13-11-49)73(91)77-19-22-101-43-52-39-82(81-80-52)20-23-100-21-6-7-61(86)51-14-17-63(104-76-72(90)71(89)70(88)69(40-85)105-76)68(30-51)107-109(96,97)106-55-28-47(41-102-66-33-59-57(31-64(66)98-4)74(92)83-37-45(2)25-53(83)35-78-59)27-48(29-55)42-103-67-34-60-58(32-65(67)99-5)75(93)84-38-46(3)26-54(84)36-79-60/h8-17,27-36,39,53-54,69-72,76,85,88-90H,2-3,6-7,18-26,37-38,40-43H2,1,4-5H3,(H,77,91)/t53-,54-,69+,70-,71-,72+,76?/m0/s1
InChIKeyFUDNHJSJUUFASZ-KSDKVJLASA-N
MW1537.64 g/mol
LogP6.29
Rot. Bonds34

About [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 158142810) has the molecular formula C76H80N8O23S2 and a molecular weight of 1537.64 g/mol. Its IUPAC name is [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

Compound Name[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
PubChem CID158142810
Molecular FormulaC76H80N8O23S2
Molecular Weight1537.64 g/mol
Exact Mass1536.48
IUPAC Name[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
SMILESC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)CCCOCCn6cc(COCCNC(=O)c7ccc(C(=O)CCS(=O)(=O)c8ccc(C)cc8)cc7)nn6)ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C76H80N8O23S2/c1-44-8-15-56(16-9-44)108(94,95)24-18-62(87)49-10-12-50(13-11-49)73(91)77-19-22-101-43-52-39-82(81-80-52)20-23-100-21-6-7-61(86)51-14-17-63(104-76-72(90)71(89)70(88)69(40-85)105-76)68(30-51)107-109(96,97)106-55-28-47(41-102-66-33-59-57(31-64(66)98-4)74(92)83-37-45(2)25-53(83)35-78-59)27-48(29-55)42-103-67-34-60-58(32-65(67)99-5)75(93)84-38-46(3)26-54(84)36-79-60/h8-17,27-36,39,53-54,69-72,76,85,88-90H,2-3,6-7,18-26,37-38,40-43H2,1,4-5H3,(H,77,91)/t53-,54-,69+,70-,71-,72+,76?/m0/s1
InChIKeyFUDNHJSJUUFASZ-KSDKVJLASA-N
XLogP6.29
TPSA400.79 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.64
LogP ≤ 56.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?
The IUPAC name of [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 158142810) is [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.
What is the SMILES notation for [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?
The canonical SMILES for [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)CCCOCCn6cc(COCCNC(=O)c7ccc(C(=O)CCS(=O)(=O)c8ccc(C)cc8)cc7)nn6)ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?
The InChIKey is FUDNHJSJUUFASZ-KSDKVJLASA-N. The full InChI is InChI=1S/C76H80N8O23S2/c1-44-8-15-56(16-9-44)108(94,95)24-18-62(87)49-10-12-50(13-11-49)73(91)77-19-22-101-43-52-39-82(81-80-52)20-23-100-21-6-7-61(86)51-14-17-63(104-76-72(90)71(89)70(88)69(40-85)105-76)68(30-51)107-109(96,97)106-55-28-47(41-102-66-33-59-57(31-64(66)98-4)74(92)83-37-45(2)25-53(83)35-78-59)27-48(29-55)42-103-67-34-60-58(32-65(67)99-5)75(93)84-38-46(3)26-54(84)36-79-60/h8-17,27-36,39,53-54,69-72,76,85,88-90H,2-3,6-7,18-26,37-38,40-43H2,1,4-5H3,(H,77,91)/t53-,54-,69+,70-,71-,72+,76?/m0/s1.
What are the key properties of [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?
[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1537.64 g/mol, XLogP of 6.29, 34 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] [5-[4-[2-[4-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 158142810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).