(3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one

C29H34ClN3O8S2 — CID 146595512

About (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one

(3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one (PubChem CID 146595512) has the molecular formula C29H34ClN3O8S2 and a molecular weight of 652.19 g/mol. Its IUPAC name is (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one.

Molecular Properties

• Compound Name: (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one
• PubChem CID: 146595512
• Molecular Formula: C29H34ClN3O8S2
• Molecular Weight: 652.19 g/mol
• Exact Mass: 651.15
• IUPAC Name: (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one
• SMILES: O=C1COC2CCN(CC2)S(=O)(=O)[C@@H]2CC[C@H]2CN2C[C@]3(COc4ccc(cc42)S(=O)(=O)N1)OCCc1cc(Cl)ccc13
• InChI: InChI=1S/C29H34ClN3O8S2/c30-21-2-4-24-19(13-21)9-12-41-29(24)17-32-15-20-1-6-27(20)43(37,38)33-10-7-22(8-11-33)39-16-28(34)31-42(35,36)23-3-5-26(40-18-29)25(32)14-23/h2-5,13-14,20,22,27H,1,6-12,15-18H2,(H,31,34)/t20-,27+,29+/m0/s1
• InChIKey: IGZHLLSUJXDLKL-FCIAUAKVSA-N
• XLogP: 2.41
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.19
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one?

The IUPAC name of (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one (CID 146595512) is (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one.

What is the SMILES notation for (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one?

The canonical SMILES for (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one is O=C1COC2CCN(CC2)S(=O)(=O)[C@@H]2CC[C@H]2CN2C[C@]3(COc4ccc(cc42)S(=O)(=O)N1)OCCc1cc(Cl)ccc13.

What is the InChIKey of (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one?

The InChIKey is IGZHLLSUJXDLKL-FCIAUAKVSA-N. The full InChI is InChI=1S/C29H34ClN3O8S2/c30-21-2-4-24-19(13-21)9-12-41-29(24)17-32-15-20-1-6-27(20)43(37,38)33-10-7-22(8-11-33)39-16-28(34)31-42(35,36)23-3-5-26(40-18-29)25(32)14-23/h2-5,13-14,20,22,27H,1,6-12,15-18H2,(H,31,34)/t20-,27+,29+/m0/s1.

What are the key properties of (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one?

(3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one has a molecular weight of 652.19 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,23R)-6'-chloro-7,7,16,16-tetraoxospiro[12,21-dioxa-7λ6,16λ6-dithia-1,8,15-triazapentacyclo[15.7.2.28,11.03,6.020,25]octacosa-17(26),18,20(25)-triene-23,1'-3,4-dihydroisochromene]-14-one is sourced from PubChem (CID 146595512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).