(3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one

C34H41ClN2O4S — CID 172766543

About (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one

(3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one (PubChem CID 172766543) has the molecular formula C34H41ClN2O4S and a molecular weight of 609.23 g/mol. Its IUPAC name is (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one
• PubChem CID: 172766543
• Molecular Formula: C34H41ClN2O4S
• Molecular Weight: 609.23 g/mol
• Exact Mass: 608.25
• IUPAC Name: (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one
• SMILES: CO[C@H]1/C=C/C[C@H]2COCC[C@@H]2SNC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C34H41ClN2O4S/c1-39-30-6-2-4-25-19-40-15-13-32(25)42-36-33(38)23-8-12-31-29(17-23)37(18-24-7-10-27(24)30)20-34(21-41-31)14-3-5-22-16-26(35)9-11-28(22)34/h2,6,8-9,11-12,16-17,24-25,27,30,32H,3-5,7,10,13-15,18-21H2,1H3,(H,36,38)/b6-2+/t24-,25-,27+,30-,32-,34-/m0/s1
• InChIKey: MJRNUGGCQWNKAS-SFDYIZQYSA-N
• XLogP: 6.60
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.23
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one?

The IUPAC name of (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one (CID 172766543) is (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one.

What is the SMILES notation for (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one?

The canonical SMILES for (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one is CO[C@H]1/C=C/C[C@H]2COCC[C@@H]2SNC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one?

The InChIKey is MJRNUGGCQWNKAS-SFDYIZQYSA-N. The full InChI is InChI=1S/C34H41ClN2O4S/c1-39-30-6-2-4-25-19-40-15-13-32(25)42-36-33(38)23-8-12-31-29(17-23)37(18-24-7-10-27(24)30)20-34(21-41-31)14-3-5-22-16-26(35)9-11-28(22)34/h2,6,8-9,11-12,16-17,24-25,27,30,32H,3-5,7,10,13-15,18-21H2,1H3,(H,36,38)/b6-2+/t24-,25-,27+,30-,32-,34-/m0/s1.

What are the key properties of (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one?

(3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one has a molecular weight of 609.23 g/mol, XLogP of 6.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,11S,16S,26S)-7'-chloro-7-methoxyspiro[13,24-dioxa-17-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene-26,4'-2,3-dihydro-1H-naphthalene]-19-one is sourced from PubChem (CID 172766543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).