benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate

C44H33N3O6S3 — CID 174005361

About benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate

benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate (PubChem CID 174005361) has the molecular formula C44H33N3O6S3 and a molecular weight of 795.96 g/mol. Its IUPAC name is benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
• PubChem CID: 174005361
• Molecular Formula: C44H33N3O6S3
• Molecular Weight: 795.96 g/mol
• Exact Mass: 795.15
• IUPAC Name: benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
• SMILES: O=C1C(=Nc2cc3c(s2)c2sc4cc(N=C5C(=O)C6CC7CCCCC7CC6C5=O)sc4c2n3C(=O)OCc2ccccc2)C(O)c2cc3ccccc3cc21
• InChI: InChI=1S/C44H33N3O6S3/c48-37-26-14-22-10-4-5-11-23(22)15-27(26)38(49)34(37)45-32-18-30-41(55-32)43-36(47(30)44(52)53-20-21-8-2-1-3-9-21)42-31(54-43)19-33(56-42)46-35-39(50)28-16-24-12-6-7-13-25(24)17-29(28)40(35)51/h1-5,8-11,14-15,18-19,24-25,28-29,37,48H,6-7,12-13,16-17,20H2
• InChIKey: YVHWKTHFOYRTRI-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 127.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?

The IUPAC name of benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate (CID 174005361) is benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate.

What is the SMILES notation for benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?

The canonical SMILES for benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate is O=C1C(=Nc2cc3c(s2)c2sc4cc(N=C5C(=O)C6CC7CCCCC7CC6C5=O)sc4c2n3C(=O)OCc2ccccc2)C(O)c2cc3ccccc3cc21.

What is the InChIKey of benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?

The InChIKey is YVHWKTHFOYRTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3O6S3/c48-37-26-14-22-10-4-5-11-23(22)15-27(26)38(49)34(37)45-32-18-30-41(55-32)43-36(47(30)44(52)53-20-21-8-2-1-3-9-21)42-31(54-43)19-33(56-42)46-35-39(50)28-16-24-12-6-7-13-25(24)17-29(28)40(35)51/h1-5,8-11,14-15,18-19,24-25,28-29,37,48H,6-7,12-13,16-17,20H2.

What are the key properties of benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?

benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate has a molecular weight of 795.96 g/mol, XLogP of 10.53, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate is sourced from PubChem (CID 174005361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).