2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid

C35H44ClNO5 — CID 139476777

About 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid

2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid (PubChem CID 139476777) has the molecular formula C35H44ClNO5 and a molecular weight of 594.19 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid
• PubChem CID: 139476777
• Molecular Formula: C35H44ClNO5
• Molecular Weight: 594.19 g/mol
• Exact Mass: 593.29
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid
• SMILES: CO[C@H]1/C=C/CCCCC[C@@](O)(CC(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H44ClNO5/c1-41-31-9-5-3-2-4-6-17-35(40,20-33(38)39)26-11-15-32-30(19-26)37(21-25-10-13-28(25)31)22-34(23-42-32)16-7-8-24-18-27(36)12-14-29(24)34/h5,9,11-12,14-15,18-19,25,28,31,40H,2-4,6-8,10,13,16-17,20-23H2,1H3,(H,38,39)/b9-5+/t25-,28+,31-,34-,35+/m0/s1
• InChIKey: PKKDMKPOIUBTOR-VEOQYXOGSA-N
• XLogP: 7.04
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.19
LogP ≤ 5	7.04
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 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid (CID 139476777) is 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid is CO[C@H]1/C=C/CCCCC[C@@](O)(CC(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid?

The InChIKey is PKKDMKPOIUBTOR-VEOQYXOGSA-N. The full InChI is InChI=1S/C35H44ClNO5/c1-41-31-9-5-3-2-4-6-17-35(40,20-33(38)39)26-11-15-32-30(19-26)37(21-25-10-13-28(25)31)22-34(23-42-32)16-7-8-24-18-27(36)12-14-29(24)34/h5,9,11-12,14-15,18-19,25,28,31,40H,2-4,6-8,10,13,16-17,20-23H2,1H3,(H,38,39)/b9-5+/t25-,28+,31-,34-,35+/m0/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid?

2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid has a molecular weight of 594.19 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid is sourced from PubChem (CID 139476777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).