(3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one

C31H32ClN3O6S2 — CID 146595491

About (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one

(3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one (PubChem CID 146595491) has the molecular formula C31H32ClN3O6S2 and a molecular weight of 642.20 g/mol. Its IUPAC name is (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one.

Molecular Properties

• Compound Name: (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one
• PubChem CID: 146595491
• Molecular Formula: C31H32ClN3O6S2
• Molecular Weight: 642.20 g/mol
• Exact Mass: 641.14
• IUPAC Name: (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one
• SMILES: O=C1Cc2cccc(c2)S(=O)(=O)N[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)N1
• InChI: InChI=1S/C31H32ClN3O6S2/c32-23-7-9-26-21(15-23)4-2-12-31(26)18-35-17-22-6-10-27(22)33-42(37,38)24-5-1-3-20(13-24)14-30(36)34-43(39,40)25-8-11-29(41-19-31)28(35)16-25/h1,3,5,7-9,11,13,15-16,22,27,33H,2,4,6,10,12,14,17-19H2,(H,34,36)/t22-,27+,31-/m0/s1
• InChIKey: MVXRJTYHSWEZAZ-VLQSJXPISA-N
• XLogP: 3.93
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.20
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one?

The IUPAC name of (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one (CID 146595491) is (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one.

What is the SMILES notation for (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one?

The canonical SMILES for (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one is O=C1Cc2cccc(c2)S(=O)(=O)N[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)N1.

What is the InChIKey of (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one?

The InChIKey is MVXRJTYHSWEZAZ-VLQSJXPISA-N. The full InChI is InChI=1S/C31H32ClN3O6S2/c32-23-7-9-26-21(15-23)4-2-12-31(26)18-35-17-22-6-10-27(22)33-42(37,38)24-5-1-3-20(13-24)14-30(36)34-43(39,40)25-8-11-29(41-19-31)28(35)16-25/h1,3,5,7-9,11,13,15-16,22,27,33H,2,4,6,10,12,14,17-19H2,(H,34,36)/t22-,27+,31-/m0/s1.

What are the key properties of (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one?

(3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one has a molecular weight of 642.20 g/mol, XLogP of 3.93, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one is sourced from PubChem (CID 146595491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).