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

C33H40ClN3O5S — CID 146595873

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

(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one (PubChem CID 146595873) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one
• PubChem CID: 146595873
• Molecular Formula: C33H40ClN3O5S
• Molecular Weight: 626.22 g/mol
• Exact Mass: 625.24
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one
• SMILES: CO[C@H]1/C=C/CN2CCC[C@H]2C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H40ClN3O5S/c1-41-30-7-4-16-36-15-3-6-28(36)32(38)35-43(39,40)25-10-13-31-29(18-25)37(19-23-8-11-26(23)30)20-33(21-42-31)14-2-5-22-17-24(34)9-12-27(22)33/h4,7,9-10,12-13,17-18,23,26,28,30H,2-3,5-6,8,11,14-16,19-21H2,1H3,(H,35,38)/b7-4+/t23-,26+,28-,30-,33-/m0/s1
• InChIKey: UJCQYSIZNNMRGQ-ZPOTWGMBSA-N
• XLogP: 4.69
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.22
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
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 (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one (CID 146595873) is (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one.

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

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one is CO[C@H]1/C=C/CN2CCC[C@H]2C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

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

The InChIKey is UJCQYSIZNNMRGQ-ZPOTWGMBSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-41-30-7-4-16-36-15-3-6-28(36)32(38)35-43(39,40)25-10-13-31-29(18-25)37(19-23-8-11-26(23)30)20-33(21-42-31)14-2-5-22-17-24(34)9-12-27(22)33/h4,7,9-10,12-13,17-18,23,26,28,30H,2-3,5-6,8,11,14-16,19-21H2,1H3,(H,35,38)/b7-4+/t23-,26+,28-,30-,33-/m0/s1.

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

(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one has a molecular weight of 626.22 g/mol, XLogP of 4.69, 1 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'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one is sourced from PubChem (CID 146595873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).