(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7',15'-dihydroxy-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

C34H41ClN2O5 — CID 157143528

About (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7',15'-dihydroxy-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'R)-7-chloro-7',15'-dihydroxy-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 157143528) has the molecular formula C34H41ClN2O5 and a molecular weight of 593.16 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7',15'-dihydroxy-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'R)-7-chloro-7',15'-dihydroxy-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: 157143528
• Molecular Formula: C34H41ClN2O5
• Molecular Weight: 593.16 g/mol
• Exact Mass: 592.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7',15'-dihydroxy-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@](O)(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/C34H41ClN2O5/c1-22-18-34(41,32(39)40)25-9-13-31-29(17-25)37(19-24-8-11-27(24)30(38)7-3-4-15-36(22)2)20-33(21-42-31)14-5-6-23-16-26(35)10-12-28(23)33/h3,7,9-10,12-13,16-17,24,27,30,38,41H,1,4-6,8,11,14-15,18-21H2,2H3,(H,39,40)/b7-3+/t24-,27+,30-,33-,34+/m0/s1
• InChIKey: HIQMVSPZXQJKHP-PWWCIHCFSA-N
• XLogP: 5.27
• TPSA: 93.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.16
LogP ≤ 5	5.27
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,15'R)-7-chloro-7',15'-dihydroxy-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'R)-7-chloro-7',15'-dihydroxy-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 157143528) is (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7',15'-dihydroxy-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'R)-7-chloro-7',15'-dihydroxy-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'R)-7-chloro-7',15'-dihydroxy-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@](O)(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'R)-7-chloro-7',15'-dihydroxy-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 HIQMVSPZXQJKHP-PWWCIHCFSA-N. The full InChI is InChI=1S/C34H41ClN2O5/c1-22-18-34(41,32(39)40)25-9-13-31-29(17-25)37(19-24-8-11-27(24)30(38)7-3-4-15-36(22)2)20-33(21-42-31)14-5-6-23-16-26(35)10-12-28(23)33/h3,7,9-10,12-13,16-17,24,27,30,38,41H,1,4-6,8,11,14-15,18-21H2,2H3,(H,39,40)/b7-3+/t24-,27+,30-,33-,34+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7',15'-dihydroxy-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'R)-7-chloro-7',15'-dihydroxy-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 593.16 g/mol, XLogP of 5.27, 1 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,15'R)-7-chloro-7',15'-dihydroxy-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 157143528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).