(2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one

C33H43ClN2O5S2 — CID 138668555

About (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one

(2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one (PubChem CID 138668555) has the molecular formula C33H43ClN2O5S2 and a molecular weight of 647.30 g/mol. Its IUPAC name is (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one.

Molecular Properties

• Compound Name: (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one
• PubChem CID: 138668555
• Molecular Formula: C33H43ClN2O5S2
• Molecular Weight: 647.30 g/mol
• Exact Mass: 646.23
• IUPAC Name: (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one
• SMILES: C[C@@H]1[C@@H](C)CCC[C@@]2(OCCS2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C33H43ClN2O5S2/c1-22-6-5-14-33(41-16-17-42-33)29-12-9-26(29)20-36-15-4-3-7-24-18-28(34)11-8-27(24)21-40-31-13-10-25(19-30(31)36)32(37)35-43(38,39)23(22)2/h8,10-11,13,18-19,22-23,26,29H,3-7,9,12,14-17,20-21H2,1-2H3,(H,35,37)/t22-,23+,26-,29+,33-/m0/s1
• InChIKey: RWPXHGPKFPEPTE-JKFHHUPCSA-N
• XLogP: 6.82
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.30
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one?

The IUPAC name of (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one (CID 138668555) is (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one.

What is the SMILES notation for (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one?

The canonical SMILES for (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one is C[C@@H]1[C@@H](C)CCC[C@@]2(OCCS2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one?

The InChIKey is RWPXHGPKFPEPTE-JKFHHUPCSA-N. The full InChI is InChI=1S/C33H43ClN2O5S2/c1-22-6-5-14-33(41-16-17-42-33)29-12-9-26(29)20-36-15-4-3-7-24-18-28(34)11-8-27(24)21-40-31-13-10-25(19-30(31)36)32(37)35-43(38,39)23(22)2/h8,10-11,13,18-19,22-23,26,29H,3-7,9,12,14-17,20-21H2,1-2H3,(H,35,37)/t22-,23+,26-,29+,33-/m0/s1.

What are the key properties of (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one?

(2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one has a molecular weight of 647.30 g/mol, XLogP of 6.82, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaene]-31'-one is sourced from PubChem (CID 138668555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).