(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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

C40H52ClN3O6 — CID 157394685

About (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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 157394685) has the molecular formula C40H52ClN3O6 and a molecular weight of 706.32 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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: 157394685
• Molecular Formula: C40H52ClN3O6
• Molecular Weight: 706.32 g/mol
• Exact Mass: 705.35
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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@](O)(C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCCN2CCOCC2)/C=C/CCN1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H52ClN3O6/c1-28-24-40(47,38(45)46)31-9-13-37-35(23-31)44(26-39(27-50-37)14-5-6-29-22-32(41)10-12-34(29)39)25-30-8-11-33(30)36(7-3-4-15-42(28)2)49-21-18-43-16-19-48-20-17-43/h3,7,9-10,12-13,22-23,30,33,36,47H,1,4-6,8,11,14-21,24-27H2,2H3,(H,45,46)/b7-3+/t30-,33+,36-,39-,40+/m0/s1
• InChIKey: VCHNUDPCXSVJED-NTLYRFQPSA-N
• XLogP: 5.62
• TPSA: 94.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.32
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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 157394685) is (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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@](O)(C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCCN2CCOCC2)/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'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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 VCHNUDPCXSVJED-NTLYRFQPSA-N. The full InChI is InChI=1S/C40H52ClN3O6/c1-28-24-40(47,38(45)46)31-9-13-37-35(23-31)44(26-39(27-50-37)14-5-6-29-22-32(41)10-12-34(29)39)25-30-8-11-33(30)36(7-3-4-15-42(28)2)49-21-18-43-16-19-48-20-17-43/h3,7,9-10,12-13,22-23,30,33,36,47H,1,4-6,8,11,14-21,24-27H2,2H3,(H,45,46)/b7-3+/t30-,33+,36-,39-,40+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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 706.32 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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 157394685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).