(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium

C43H52N4O8SY-2 — CID 147058688

IUPAC(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
SMILESC/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(/C=C/C)C[C@H]4C(O)[N-]5)cc3N=C[C@@H]2C1.CSC(C)(C)CO[C-]=O.[Y]
InChIInChI=1S/C37H42N4O6.C6H11O2S.Y/c1-5-10-24-15-26-20-38-29-18-34(33(45-4)17-28(29)36(43)40(26)21-24)47-13-9-7-8-12-46-32-19-30-27(14-23(32)3)37(44)41-22-25(11-6-2)16-31(41)35(42)39-30;1-6(2,9-3)4-8-5-7;/h5-6,10-11,14,17-22,26,31,35,42H,7-9,12-13,15-16H2,1-4H3,(H,39,44);4H2,1-3H3;/q;-1;/p-1/b10-5+,11-6+;;/t26-,31-,35?;;/m0../s1
InChIKeyQVSAPUHAKJIHIO-CJJRBYBJSA-M
MW873.88 g/mol
LogP8.24
Rot. Bonds15

About (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium

(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium (PubChem CID 147058688) has the molecular formula C43H52N4O8SY-2 and a molecular weight of 873.88 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium.

Molecular Properties

Compound Name(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
PubChem CID147058688
Molecular FormulaC43H52N4O8SY-2
Molecular Weight873.88 g/mol
Exact Mass873.26
IUPAC Name(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
SMILESC/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(/C=C/C)C[C@H]4C(O)[N-]5)cc3N=C[C@@H]2C1.CSC(C)(C)CO[C-]=O.[Y]
InChIInChI=1S/C37H42N4O6.C6H11O2S.Y/c1-5-10-24-15-26-20-38-29-18-34(33(45-4)17-28(29)36(43)40(26)21-24)47-13-9-7-8-12-46-32-19-30-27(14-23(32)3)37(44)41-22-25(11-6-2)16-31(41)35(42)39-30;1-6(2,9-3)4-8-5-7;/h5-6,10-11,14,17-22,26,31,35,42H,7-9,12-13,15-16H2,1-4H3,(H,39,44);4H2,1-3H3;/q;-1;/p-1/b10-5+,11-6+;;/t26-,31-,35?;;/m0../s1
InChIKeyQVSAPUHAKJIHIO-CJJRBYBJSA-M
XLogP8.24
TPSA141.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.88
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium with MolForge

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Related Compounds

(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
CID 159287176
(6aS)-3-[5-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
CID 147086596
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 165042798
CID 88898751
CID 88898751
(6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 159287177
3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
CID 122414565
[4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58473150
[4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157086682
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58473189
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 121323616
[4-[[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157178425

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium?
The IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium (CID 147058688) is (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium.
What is the SMILES notation for (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium?
The canonical SMILES for (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium is C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(/C=C/C)C[C@H]4C(O)[N-]5)cc3N=C[C@@H]2C1.CSC(C)(C)CO[C-]=O.[Y].
What is the InChIKey of (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium?
The InChIKey is QVSAPUHAKJIHIO-CJJRBYBJSA-M. The full InChI is InChI=1S/C37H42N4O6.C6H11O2S.Y/c1-5-10-24-15-26-20-38-29-18-34(33(45-4)17-28(29)36(43)40(26)21-24)47-13-9-7-8-12-46-32-19-30-27(14-23(32)3)37(44)41-22-25(11-6-2)16-31(41)35(42)39-30;1-6(2,9-3)4-8-5-7;/h5-6,10-11,14,17-22,26,31,35,42H,7-9,12-13,15-16H2,1-4H3,(H,39,44);4H2,1-3H3;/q;-1;/p-1/b10-5+,11-6+;;/t26-,31-,35?;;/m0../s1.
What are the key properties of (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium?
(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium has a molecular weight of 873.88 g/mol, XLogP of 8.24, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium is sourced from PubChem (CID 147058688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).