(3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one

C30H35ClN2O7S — CID 146545180

About (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one

(3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one (PubChem CID 146545180) has the molecular formula C30H35ClN2O7S and a molecular weight of 603.14 g/mol. Its IUPAC name is (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one
• PubChem CID: 146545180
• Molecular Formula: C30H35ClN2O7S
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.19
• IUPAC Name: (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one
• SMILES: CC1(C)OC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@]3(COc4ccc(cc42)S(=O)(=O)NC1=O)OCCc1cc(Cl)ccc13
• InChI: InChI=1S/C30H35ClN2O7S/c1-29(2)28(35)32-41(36,37)22-7-10-27-25(15-22)33(16-20-5-8-23(20)26(34)4-3-12-39-29)17-30(18-38-27)24-9-6-21(31)14-19(24)11-13-40-30/h3-4,6-7,9-10,14-15,20,23,26,34H,5,8,11-13,16-18H2,1-2H3,(H,32,35)/b4-3+/t20-,23+,26-,30+/m0/s1
• InChIKey: KNFZSTVISMEHJO-PWVIWRGMSA-N
• XLogP: 3.56
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one?

The IUPAC name of (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one (CID 146545180) is (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one.

What is the SMILES notation for (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one?

The canonical SMILES for (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one is CC1(C)OC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@]3(COc4ccc(cc42)S(=O)(=O)NC1=O)OCCc1cc(Cl)ccc13.

What is the InChIKey of (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one?

The InChIKey is KNFZSTVISMEHJO-PWVIWRGMSA-N. The full InChI is InChI=1S/C30H35ClN2O7S/c1-29(2)28(35)32-41(36,37)22-7-10-27-25(15-22)33(16-20-5-8-23(20)26(34)4-3-12-39-29)17-30(18-38-27)24-9-6-21(31)14-19(24)11-13-40-30/h3-4,6-7,9-10,14-15,20,23,26,34H,5,8,11-13,16-18H2,1-2H3,(H,32,35)/b4-3+/t20-,23+,26-,30+/m0/s1.

What are the key properties of (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one?

(3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one has a molecular weight of 603.14 g/mol, XLogP of 3.56, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,22R)-6'-chloro-7-hydroxy-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-13-one is sourced from PubChem (CID 146545180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).