(3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one

C32H37ClN2O6S — CID 162455542

About (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one

(3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one (PubChem CID 162455542) has the molecular formula C32H37ClN2O6S and a molecular weight of 613.18 g/mol. Its IUPAC name is (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one
• PubChem CID: 162455542
• Molecular Formula: C32H37ClN2O6S
• Molecular Weight: 613.18 g/mol
• Exact Mass: 612.21
• IUPAC Name: (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one
• SMILES: O=C1NS(=O)(=O)[C@H]2COC[C@@H]2C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C32H37ClN2O6S/c33-24-8-10-26-20(13-24)4-2-12-32(26)18-35-15-22-6-9-25(22)28(36)5-1-3-23-16-40-17-30(23)42(38,39)34-31(37)21-7-11-29(41-19-32)27(35)14-21/h1,5,7-8,10-11,13-14,22-23,25,28,30,36H,2-4,6,9,12,15-19H2,(H,34,37)/b5-1-/t22-,23-,25+,28-,30-,32-/m0/s1
• InChIKey: GCGCKZRZUONSCC-VOFRLJHBSA-N
• XLogP: 4.23
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.18
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one?

The IUPAC name of (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one (CID 162455542) is (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one.

What is the SMILES notation for (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one?

The canonical SMILES for (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one is O=C1NS(=O)(=O)[C@H]2COC[C@@H]2C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one?

The InChIKey is GCGCKZRZUONSCC-VOFRLJHBSA-N. The full InChI is InChI=1S/C32H37ClN2O6S/c33-24-8-10-26-20(13-24)4-2-12-32(26)18-35-15-22-6-9-25(22)28(36)5-1-3-23-16-40-17-30(23)42(38,39)34-31(37)21-7-11-29(41-19-32)27(35)14-21/h1,5,7-8,10-11,13-14,22-23,25,28,30,36H,2-4,6,9,12,15-19H2,(H,34,37)/b5-1-/t22-,23-,25+,28-,30-,32-/m0/s1.

What are the key properties of (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one?

(3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one has a molecular weight of 613.18 g/mol, XLogP of 4.23, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8Z,11S,15R,25S)-7'-chloro-7-hydroxy-16,16-dioxospiro[13,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-18-one is sourced from PubChem (CID 162455542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).