(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid

C34H41ClN2O4 — CID 159395816

About (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid

(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid (PubChem CID 159395816) has the molecular formula C34H41ClN2O4 and a molecular weight of 577.17 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid
• PubChem CID: 159395816
• Molecular Formula: C34H41ClN2O4
• Molecular Weight: 577.17 g/mol
• Exact Mass: 576.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid
• SMILES: C=C1C[C@H](C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](O)/C=C/CCN1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C34H41ClN2O4/c1-22-16-28(33(39)40)23-9-13-32-30(18-23)37(19-25-8-11-27(25)31(38)7-3-4-15-36(22)2)20-34(21-41-32)14-5-6-24-17-26(35)10-12-29(24)34/h3,7,9-10,12-13,17-18,25,27-28,31,38H,1,4-6,8,11,14-16,19-21H2,2H3,(H,39,40)/b7-3+/t25-,27+,28-,31-,34-/m0/s1
• InChIKey: NBLMEPPIYKDIGQ-LFWJXEFOSA-N
• XLogP: 6.16
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.17
LogP ≤ 5	6.16
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 (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid (CID 159395816) is (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid is C=C1C[C@H](C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](O)/C=C/CCN1C)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'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

The InChIKey is NBLMEPPIYKDIGQ-LFWJXEFOSA-N. The full InChI is InChI=1S/C34H41ClN2O4/c1-22-16-28(33(39)40)23-9-13-32-30(18-23)37(19-25-8-11-27(25)31(38)7-3-4-15-36(22)2)20-34(21-41-32)14-5-6-24-17-26(35)10-12-29(24)34/h3,7,9-10,12-13,17-18,25,27-28,31,38H,1,4-6,8,11,14-16,19-21H2,2H3,(H,39,40)/b7-3+/t25-,27+,28-,31-,34-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid has a molecular weight of 577.17 g/mol, XLogP of 6.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 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'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid is sourced from PubChem (CID 159395816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).