(3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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

C35H43ClN2O6 — CID 156622443

About (3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 156622443) has the molecular formula C35H43ClN2O6 and a molecular weight of 623.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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: 156622443
• Molecular Formula: C35H43ClN2O6
• Molecular Weight: 623.19 g/mol
• Exact Mass: 622.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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: CC[C@@H]1C(=O)N(C)CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@]1(O)C(=O)O
• InChI: InChI=1S/C35H43ClN2O6/c1-3-27-32(40)37(2)16-5-4-8-30(39)26-12-9-23(26)19-38-20-34(15-6-7-22-17-25(36)11-13-28(22)34)21-44-31-14-10-24(18-29(31)38)35(27,43)33(41)42/h4,8,10-11,13-14,17-18,23,26-27,30,39,43H,3,5-7,9,12,15-16,19-21H2,1-2H3,(H,41,42)/b8-4+/t23-,26+,27+,30-,34-,35-/m0/s1
• InChIKey: DVEWUKBAMRKWSJ-KIUAZSLOSA-N
• XLogP: 4.92
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.19
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 156622443) is (3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 CC[C@@H]1C(=O)N(C)CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@]1(O)C(=O)O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 DVEWUKBAMRKWSJ-KIUAZSLOSA-N. The full InChI is InChI=1S/C35H43ClN2O6/c1-3-27-32(40)37(2)16-5-4-8-30(39)26-12-9-23(26)19-38-20-34(15-6-7-22-17-25(36)11-13-28(22)34)21-44-31-14-10-24(18-29(31)38)35(27,43)33(41)42/h4,8,10-11,13-14,17-18,23,26-27,30,39,43H,3,5-7,9,12,15-16,19-21H2,1-2H3,(H,41,42)/b8-4+/t23-,26+,27+,30-,34-,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 623.19 g/mol, XLogP of 4.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 156622443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).