(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C55H52N6O8S2 — CID 154028608

About (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 154028608) has the molecular formula C55H52N6O8S2 and a molecular weight of 989.19 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 154028608
• Molecular Formula: C55H52N6O8S2
• Molecular Weight: 989.19 g/mol
• Exact Mass: 988.33
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC3OC3NCCSSc3ccccn3)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C55H52N6O8S2/c1-64-48-26-41-43(58-30-38-24-36-11-3-5-13-45(36)60(38)54(41)62)28-50(48)67-32-34-21-35(23-40(22-34)66-19-10-8-15-47-53(69-47)57-18-20-70-71-52-16-7-9-17-56-52)33-68-51-29-44-42(27-49(51)65-2)55(63)61-39(31-59-44)25-37-12-4-6-14-46(37)61/h3-7,9,11-14,16-17,21-23,26-31,38-39,47,53,57H,8,10,15,18-20,24-25,32-33H2,1-2H3/t38-,39-,47?,53?/m0/s1
• InChIKey: BXTBJCOAEXXENA-TVSKUZSLSA-N
• XLogP: 10.14
• TPSA: 148.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.19
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 154028608) is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC3OC3NCCSSc3ccccn3)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is BXTBJCOAEXXENA-TVSKUZSLSA-N. The full InChI is InChI=1S/C55H52N6O8S2/c1-64-48-26-41-43(58-30-38-24-36-11-3-5-13-45(36)60(38)54(41)62)28-50(48)67-32-34-21-35(23-40(22-34)66-19-10-8-15-47-53(69-47)57-18-20-70-71-52-16-7-9-17-56-52)33-68-51-29-44-42(27-49(51)65-2)55(63)61-39(31-59-44)25-37-12-4-6-14-46(37)61/h3-7,9,11-14,16-17,21-23,26-31,38-39,47,53,57H,8,10,15,18-20,24-25,32-33H2,1-2H3/t38-,39-,47?,53?/m0/s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 989.19 g/mol, XLogP of 10.14, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-[3-[2-(pyridin-2-yldisulfanyl)ethylamino]oxiran-2-yl]butoxy]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 154028608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).