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

C33H40ClN3O5 — CID 160525334

About (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid (PubChem CID 160525334) has the molecular formula C33H40ClN3O5 and a molecular weight of 594.15 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid
• PubChem CID: 160525334
• Molecular Formula: C33H40ClN3O5
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[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(n2)N(C[C@@H]2CC[C@H]2[C@@H](O)/C=C/CCN1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H40ClN3O5/c1-21-17-33(41,31(39)40)29-13-12-28-30(35-29)37(18-23-8-10-25(23)27(38)7-3-4-15-36(21)2)19-32(20-42-28)14-5-6-22-16-24(34)9-11-26(22)32/h3,7,9,11-13,16,23,25,27,38,41H,1,4-6,8,10,14-15,17-20H2,2H3,(H,39,40)/b7-3+/t23-,25+,27-,32-,33-/m0/s1
• InChIKey: ZDHUHXXBUYRELQ-AMWARANHSA-N
• XLogP: 4.66
• TPSA: 106.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.15
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid (CID 160525334) is (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[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(n2)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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid?

The InChIKey is ZDHUHXXBUYRELQ-AMWARANHSA-N. The full InChI is InChI=1S/C33H40ClN3O5/c1-21-17-33(41,31(39)40)29-13-12-28-30(35-29)37(18-23-8-10-25(23)27(38)7-3-4-15-36(21)2)19-32(20-42-28)14-5-6-22-16-24(34)9-11-26(22)32/h3,7,9,11-13,16,23,25,27,38,41H,1,4-6,8,10,14-15,17-20H2,2H3,(H,39,40)/b7-3+/t23-,25+,27-,32-,33-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid has a molecular weight of 594.15 g/mol, XLogP of 4.66, 1 rotatable bonds, 3 hydrogen bond donors, and 7 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',15'-dihydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid is sourced from PubChem (CID 160525334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).