(6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one

C30H37ClN2O3 — CID 156622636

About (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one

(6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one (PubChem CID 156622636) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one.

Molecular Properties

• Compound Name: (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one
• PubChem CID: 156622636
• Molecular Formula: C30H37ClN2O3
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.25
• IUPAC Name: (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one
• SMILES: C[C@H]1C(=O)N(C)C/C=C\CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@H]1O
• InChI: InChI=1S/C30H37ClN2O3/c1-21-28(34)23-10-13-27-26(18-23)33(16-7-5-3-4-6-15-32(2)29(21)35)19-30(20-36-27)14-8-9-22-17-24(31)11-12-25(22)30/h4,6,10-13,17-18,21,28,34H,3,5,7-9,14-16,19-20H2,1-2H3/b6-4-/t21-,28+,30+/m1/s1
• InChIKey: WFCVSPYXHOZIDG-RORAAZSCSA-N
• XLogP: 5.68
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one?

The IUPAC name of (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one (CID 156622636) is (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one.

What is the SMILES notation for (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one?

The canonical SMILES for (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one is C[C@H]1C(=O)N(C)C/C=C\CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@H]1O.

What is the InChIKey of (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one?

The InChIKey is WFCVSPYXHOZIDG-RORAAZSCSA-N. The full InChI is InChI=1S/C30H37ClN2O3/c1-21-28(34)23-10-13-27-26(18-23)33(16-7-5-3-4-6-15-32(2)29(21)35)19-30(20-36-27)14-8-9-22-17-24(31)11-12-25(22)30/h4,6,10-13,17-18,21,28,34H,3,5,7-9,14-16,19-20H2,1-2H3/b6-4-/t21-,28+,30+/m1/s1.

What are the key properties of (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one?

(6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one has a molecular weight of 509.09 g/mol, XLogP of 5.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one is sourced from PubChem (CID 156622636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).