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

C32H33ClN2O6S2 — CID 146545056

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

(3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one (PubChem CID 146545056) has the molecular formula C32H33ClN2O6S2 and a molecular weight of 641.21 g/mol. Its IUPAC name is (3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one
• PubChem CID: 146545056
• Molecular Formula: C32H33ClN2O6S2
• Molecular Weight: 641.21 g/mol
• Exact Mass: 640.15
• IUPAC Name: (3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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)C[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)N1
• InChI: InChI=1S/C32H33ClN2O6S2/c33-25-8-10-28-22(15-25)4-2-12-32(28)19-35-17-23-6-7-24(23)18-42(37,38)26-5-1-3-21(13-26)14-31(36)34-43(39,40)27-9-11-30(41-20-32)29(35)16-27/h1,3,5,8-11,13,15-16,23-24H,2,4,6-7,12,14,17-20H2,(H,34,36)/t23-,24-,32-/m0/s1
• InChIKey: JGISPWSNZAFDAF-TWVHRYOLSA-N
• XLogP: 4.67
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.21
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one (CID 146545056) is (3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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)C[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)N1.

What is the InChIKey of (3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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 JGISPWSNZAFDAF-TWVHRYOLSA-N. The full InChI is InChI=1S/C32H33ClN2O6S2/c33-25-8-10-28-22(15-25)4-2-12-32(28)19-35-17-23-6-7-24(23)18-42(37,38)26-5-1-3-21(13-26)14-31(36)34-43(39,40)27-9-11-30(41-20-32)29(35)16-27/h1,3,5,8-11,13,15-16,23-24H,2,4,6-7,12,14,17-20H2,(H,34,36)/t23-,24-,32-/m0/s1.

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

(3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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 641.21 g/mol, XLogP of 4.67, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[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 146545056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).