methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate

C50H51N3O12S3 — CID 158837646

About methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate

methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate (PubChem CID 158837646) has the molecular formula C50H51N3O12S3 and a molecular weight of 982.17 g/mol. Its IUPAC name is methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate.

Molecular Properties

• Compound Name: methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
• PubChem CID: 158837646
• Molecular Formula: C50H51N3O12S3
• Molecular Weight: 982.17 g/mol
• Exact Mass: 981.26
• IUPAC Name: methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)C(CCS)S(=O)(=O)OC)c1)CC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C50H51N3O12S3/c1-29-17-38-35(25-47(68(59,60)63-4)42-22-34-10-6-8-12-41(34)53(42)50(38)56)24-43(29)64-27-30-18-31(20-36(19-30)51-48(54)46(15-16-66)67(57,58)62-3)28-65-45-23-32-13-14-37-21-33-9-5-7-11-40(33)52(37)49(55)39(32)26-44(45)61-2/h5-12,17-20,23-24,26,37,42,46-47,66H,13-16,21-22,25,27-28H2,1-4H3,(H,51,54)/t37-,42+,46?,47?/m1/s1
• InChIKey: ZJFQOENJQWQQDP-UDPMVGSUSA-N
• XLogP: 6.75
• TPSA: 184.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.17
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The IUPAC name of methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate (CID 158837646) is methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate.

What is the SMILES notation for methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The canonical SMILES for methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)C(CCS)S(=O)(=O)OC)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The InChIKey is ZJFQOENJQWQQDP-UDPMVGSUSA-N. The full InChI is InChI=1S/C50H51N3O12S3/c1-29-17-38-35(25-47(68(59,60)63-4)42-22-34-10-6-8-12-41(34)53(42)50(38)56)24-43(29)64-27-30-18-31(20-36(19-30)51-48(54)46(15-16-66)67(57,58)62-3)28-65-45-23-32-13-14-37-21-33-9-5-7-11-40(33)52(37)49(55)39(32)26-44(45)61-2/h5-12,17-20,23-24,26,37,42,46-47,66H,13-16,21-22,25,27-28H2,1-4H3,(H,51,54)/t37-,42+,46?,47?/m1/s1.

What are the key properties of methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate has a molecular weight of 982.17 g/mol, XLogP of 6.75, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate is sourced from PubChem (CID 158837646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).