(12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C125H172N8O37 — CID 158352736

IUPAC(12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCOC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C)c1cc(CO)cc(CO)c1.COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.Cc1cc2c(cc1O)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C71H91N5O19.C37H67NO16.C17H14N2O2/c1-52-39-60-62(72-48-58-43-55-9-5-7-11-64(55)75(58)70(60)78)46-66(52)94-50-53-40-54(51-95-68-47-63-61(45-67(68)80-3)71(79)76-59(49-73-63)44-56-10-6-8-12-65(56)76)42-57(41-53)74(2)14-16-83-18-20-85-22-24-87-26-28-89-30-32-91-34-36-93-38-37-92-35-33-90-31-29-88-27-25-86-23-21-84-19-17-82-15-13-69(77)81-4;1-38(36-30-34(32-39)29-35(31-36)33-40)4-6-44-8-10-46-12-14-48-16-18-50-20-22-52-24-26-54-28-27-53-25-23-51-21-19-49-17-15-47-13-11-45-9-7-43-5-3-37(41)42-2;1-10-6-13-14(8-16(10)20)18-9-12-7-11-4-2-3-5-15(11)19(12)17(13)21/h5-12,39-42,45-49,58-59H,13-38,43-44,50-51H2,1-4H3;29-31,39-40H,3-28,32-33H2,1-2H3;2-6,8-9,12,20H,7H2,1H3/t58-,59-;;12-/m0.0/s1
InChIKeyGSMZDGHINKXVGX-HQSXANMMSA-N
MW2378.77 g/mol
LogP11.79
Rot. Bonds89

About (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158352736) has the molecular formula C125H172N8O37 and a molecular weight of 2378.77 g/mol. Its IUPAC name is (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID158352736
Molecular FormulaC125H172N8O37
Molecular Weight2378.77 g/mol
Exact Mass2377.18
IUPAC Name(12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCOC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C)c1cc(CO)cc(CO)c1.COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.Cc1cc2c(cc1O)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C71H91N5O19.C37H67NO16.C17H14N2O2/c1-52-39-60-62(72-48-58-43-55-9-5-7-11-64(55)75(58)70(60)78)46-66(52)94-50-53-40-54(51-95-68-47-63-61(45-67(68)80-3)71(79)76-59(49-73-63)44-56-10-6-8-12-65(56)76)42-57(41-53)74(2)14-16-83-18-20-85-22-24-87-26-28-89-30-32-91-34-36-93-38-37-92-35-33-90-31-29-88-27-25-86-23-21-84-19-17-82-15-13-69(77)81-4;1-38(36-30-34(32-39)29-35(31-36)33-40)4-6-44-8-10-46-12-14-48-16-18-50-20-22-52-24-26-54-28-27-53-25-23-51-21-19-49-17-15-47-13-11-45-9-7-43-5-3-37(41)42-2;1-10-6-13-14(8-16(10)20)18-9-12-7-11-4-2-3-5-15(11)19(12)17(13)21/h5-12,39-42,45-49,58-59H,13-38,43-44,50-51H2,1-4H3;29-31,39-40H,3-28,32-33H2,1-2H3;2-6,8-9,12,20H,7H2,1H3/t58-,59-;;12-/m0.0/s1
InChIKeyGSMZDGHINKXVGX-HQSXANMMSA-N
XLogP11.79
TPSA466.99 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds89
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.77
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate
CID 159692811
methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
CID 59440117
4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158263188
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]ethoxy]propanoate
CID 88917768
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]sulfanylethoxy]propanoate
CID 88917776
tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
CID 126589815
methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate
CID 75237728
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
CID 88917779
methyl 4-[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
CID 158577781
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]pentanamide
CID 121286906
2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetic acid
CID 158530633
CID 158494089
CID 158494089

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 158352736) is (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C)c1cc(CO)cc(CO)c1.COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.Cc1cc2c(cc1O)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is GSMZDGHINKXVGX-HQSXANMMSA-N. The full InChI is InChI=1S/C71H91N5O19.C37H67NO16.C17H14N2O2/c1-52-39-60-62(72-48-58-43-55-9-5-7-11-64(55)75(58)70(60)78)46-66(52)94-50-53-40-54(51-95-68-47-63-61(45-67(68)80-3)71(79)76-59(49-73-63)44-56-10-6-8-12-65(56)76)42-57(41-53)74(2)14-16-83-18-20-85-22-24-87-26-28-89-30-32-91-34-36-93-38-37-92-35-33-90-31-29-88-27-25-86-23-21-84-19-17-82-15-13-69(77)81-4;1-38(36-30-34(32-39)29-35(31-36)33-40)4-6-44-8-10-46-12-14-48-16-18-50-20-22-52-24-26-54-28-27-53-25-23-51-21-19-49-17-15-47-13-11-45-9-7-43-5-3-37(41)42-2;1-10-6-13-14(8-16(10)20)18-9-12-7-11-4-2-3-5-15(11)19(12)17(13)21/h5-12,39-42,45-49,58-59H,13-38,43-44,50-51H2,1-4H3;29-31,39-40H,3-28,32-33H2,1-2H3;2-6,8-9,12,20H,7H2,1H3/t58-,59-;;12-/m0.0/s1.
What are the key properties of (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 2378.77 g/mol, XLogP of 11.79, 89 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3,5-bis(hydroxymethyl)-N-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158352736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).