(3R,6R,7S,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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

C33H39ClN2O6S — CID 158404820

About (3R,6R,7S,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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 158404820) has the molecular formula C33H39ClN2O6S and a molecular weight of 627.20 g/mol. Its IUPAC name is (3R,6R,7S,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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: 158404820
• Molecular Formula: C33H39ClN2O6S
• Molecular Weight: 627.20 g/mol
• Exact Mass: 626.22
• IUPAC Name: (3R,6R,7S,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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: C[C@@H]1/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]2COC[C@@H]12
• InChI: InChI=1S/C33H39ClN2O6S/c1-20-4-10-29(37)25-8-5-23(25)15-36-18-33(12-2-3-21-13-24(34)7-9-27(21)33)19-42-30-11-6-22(14-28(30)36)32(38)35-43(39,40)31-17-41-16-26(20)31/h4,6-7,9-11,13-14,20,23,25-26,29,31,37H,2-3,5,8,12,15-19H2,1H3,(H,35,38)/b10-4+/t20-,23+,25-,26+,29+,31-,33+/m1/s1
• InChIKey: XLPHYUUGPOJMBM-PJCLSGGZSA-N
• XLogP: 4.48
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.20
LogP ≤ 5	4.48
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,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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 158404820) is (3R,6R,7S,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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 C[C@@H]1/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]2COC[C@@H]12.

What is the InChIKey of (3R,6R,7S,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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 XLPHYUUGPOJMBM-PJCLSGGZSA-N. The full InChI is InChI=1S/C33H39ClN2O6S/c1-20-4-10-29(37)25-8-5-23(25)15-36-18-33(12-2-3-21-13-24(34)7-9-27(21)33)19-42-30-11-6-22(14-28(30)36)32(38)35-43(39,40)31-17-41-16-26(20)31/h4,6-7,9-11,13-14,20,23,25-26,29,31,37H,2-3,5,8,12,15-19H2,1H3,(H,35,38)/b10-4+/t20-,23+,25-,26+,29+,31-,33+/m1/s1.

What are the key properties of (3R,6R,7S,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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 627.20 g/mol, XLogP of 4.48, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,10R,11R,15S,25S)-7'-chloro-7-hydroxy-10-methyl-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 158404820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).