(12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C47H46N4O6S3 — CID 118650635

About (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 118650635) has the molecular formula C47H46N4O6S3 and a molecular weight of 859.11 g/mol. Its IUPAC name is (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 118650635
• Molecular Formula: C47H46N4O6S3
• Molecular Weight: 859.11 g/mol
• Exact Mass: 858.26
• IUPAC Name: (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3N4)cc(CSCC(C)(C)SSC)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C47H46N4O6S3/c1-47(2,60-58-5)27-59-26-30-15-28(24-56-42-21-36-34(19-40(42)54-3)45(52)50-33(23-48-36)17-31-10-6-8-12-38(31)50)14-29(16-30)25-57-43-22-37-35(20-41(43)55-4)46(53)51-39-13-9-7-11-32(39)18-44(51)49-37/h6-16,19-23,33,44,49H,17-18,24-27H2,1-5H3/t33-,44?/m0/s1
• InChIKey: FNDANLLBKTUUSH-WPTVCOTBSA-N
• XLogP: 10.13
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.11
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 118650635) is (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3N4)cc(CSCC(C)(C)SSC)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is FNDANLLBKTUUSH-WPTVCOTBSA-N. The full InChI is InChI=1S/C47H46N4O6S3/c1-47(2,60-58-5)27-59-26-30-15-28(24-56-42-21-36-34(19-40(42)54-3)45(52)50-33(23-48-36)17-31-10-6-8-12-38(31)50)14-29(16-30)25-57-43-22-37-35(20-41(43)55-4)46(53)51-39-13-9-7-11-32(39)18-44(51)49-37/h6-16,19-23,33,44,49H,17-18,24-27H2,1-5H3/t33-,44?/m0/s1.

What are the key properties of (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 859.11 g/mol, XLogP of 10.13, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118650635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).