(6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one

C31H39ClN2O4 — CID 156622414

About (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one

(6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one (PubChem CID 156622414) has the molecular formula C31H39ClN2O4 and a molecular weight of 539.12 g/mol. Its IUPAC name is (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one.

Molecular Properties

• Compound Name: (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one
• PubChem CID: 156622414
• Molecular Formula: C31H39ClN2O4
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.26
• IUPAC Name: (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one
• SMILES: CN1CC/C=C\CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(CO)CC1=O
• InChI: InChI=1S/C31H39ClN2O4/c1-33-15-6-4-2-3-5-7-16-34-20-30(14-8-9-23-17-25(32)11-12-26(23)30)22-38-28-13-10-24(18-27(28)34)31(37,21-35)19-29(33)36/h2,4,10-13,17-18,35,37H,3,5-9,14-16,19-22H2,1H3/b4-2-/t30-,31-/m0/s1
• InChIKey: PAYQXVCKUOUSQZ-PXPRLXEXSA-N
• XLogP: 4.97
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one?

The IUPAC name of (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one (CID 156622414) is (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one.

What is the SMILES notation for (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one?

The canonical SMILES for (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one is CN1CC/C=C\CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(CO)CC1=O.

What is the InChIKey of (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one?

The InChIKey is PAYQXVCKUOUSQZ-PXPRLXEXSA-N. The full InChI is InChI=1S/C31H39ClN2O4/c1-33-15-6-4-2-3-5-7-16-34-20-30(14-8-9-23-17-25(32)11-12-26(23)30)22-38-28-13-10-24(18-27(28)34)31(37,21-35)19-29(33)36/h2,4,10-13,17-18,35,37H,3,5-9,14-16,19-22H2,1H3/b4-2-/t30-,31-/m0/s1.

What are the key properties of (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one?

(6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one has a molecular weight of 539.12 g/mol, XLogP of 4.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one is sourced from PubChem (CID 156622414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).