[(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid

C59H69N3O11S — CID 161355429

IUPAC[(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid
SMILESCCCOCCOCCN(CCCC(=O)C(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(CS(=O)(=O)O)C3)c1
InChIInChI=1S/C59H69N3O11S/c1-6-21-70-23-24-71-22-20-60(19-11-16-54(63)38(2)3)48-27-40(35-72-55-32-42-17-18-47-30-43-12-7-9-14-51(43)61(47)58(64)49(42)25-39(55)4)26-41(28-48)36-73-57-33-45-29-46(37-74(66,67)68)53-31-44-13-8-10-15-52(44)62(53)59(65)50(45)34-56(57)69-5/h7-10,12-15,25-28,32-34,38,46-47,53H,6,11,16-24,29-31,35-37H2,1-5H3,(H,66,67,68)/t46?,47-,53+/m1/s1
InChIKeyLCIVMZMZZOPMQE-AROVJQRCSA-N
MW1028.28 g/mol
LogP9.57
Rot. Bonds23

About [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid

[(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid (PubChem CID 161355429) has the molecular formula C59H69N3O11S and a molecular weight of 1028.28 g/mol. Its IUPAC name is [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid
PubChem CID161355429
Molecular FormulaC59H69N3O11S
Molecular Weight1028.28 g/mol
Exact Mass1027.47
IUPAC Name[(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid
SMILESCCCOCCOCCN(CCCC(=O)C(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(CS(=O)(=O)O)C3)c1
InChIInChI=1S/C59H69N3O11S/c1-6-21-70-23-24-71-22-20-60(19-11-16-54(63)38(2)3)48-27-40(35-72-55-32-42-17-18-47-30-43-12-7-9-14-51(43)61(47)58(64)49(42)25-39(55)4)26-41(28-48)36-73-57-33-45-29-46(37-74(66,67)68)53-31-44-13-8-10-15-52(44)62(53)59(65)50(45)34-56(57)69-5/h7-10,12-15,25-28,32-34,38,46-47,53H,6,11,16-24,29-31,35-37H2,1-5H3,(H,66,67,68)/t46?,47-,53+/m1/s1
InChIKeyLCIVMZMZZOPMQE-AROVJQRCSA-N
XLogP9.57
TPSA161.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.28
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid?
The IUPAC name of [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid (CID 161355429) is [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid.
What is the SMILES notation for [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid?
The canonical SMILES for [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid is CCCOCCOCCN(CCCC(=O)C(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(CS(=O)(=O)O)C3)c1.
What is the InChIKey of [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid?
The InChIKey is LCIVMZMZZOPMQE-AROVJQRCSA-N. The full InChI is InChI=1S/C59H69N3O11S/c1-6-21-70-23-24-71-22-20-60(19-11-16-54(63)38(2)3)48-27-40(35-72-55-32-42-17-18-47-30-43-12-7-9-14-51(43)61(47)58(64)49(42)25-39(55)4)26-41(28-48)36-73-57-33-45-29-46(37-74(66,67)68)53-31-44-13-8-10-15-52(44)62(53)59(65)50(45)34-56(57)69-5/h7-10,12-15,25-28,32-34,38,46-47,53H,6,11,16-24,29-31,35-37H2,1-5H3,(H,66,67,68)/t46?,47-,53+/m1/s1.
What are the key properties of [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid?
[(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid has a molecular weight of 1028.28 g/mol, XLogP of 9.57, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid is sourced from PubChem (CID 161355429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).