(11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one

C33H47ClO7 — CID 5367225

About (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one

(11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 5367225) has the molecular formula C33H47ClO7 and a molecular weight of 591.19 g/mol. Its IUPAC name is (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

• Compound Name: (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 5367225
• Molecular Formula: C33H47ClO7
• Molecular Weight: 591.19 g/mol
• Exact Mass: 590.30
• IUPAC Name: (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CC1=CC2C(=O)OC3CC(CC(Cl)/C(C)=C\C(C)/C=C/C=C4\COC(C1O)C42O)OC1(CCC(C)C(C(C)C)O1)C3
• InChI: InChI=1S/C33H47ClO7/c1-18(2)29-20(4)10-11-32(41-29)16-25-14-24(40-32)15-27(34)21(5)12-19(3)8-7-9-23-17-38-30-28(35)22(6)13-26(31(36)39-25)33(23,30)37/h7-9,12-13,18-20,24-30,35,37H,10-11,14-17H2,1-6H3/b8-7+,21-12-,23-9+
• InChIKey: NCJXUYSQIFYACX-CSMIWHQNSA-N
• XLogP: 5.39
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.19
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one?

The IUPAC name of (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one (CID 5367225) is (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one.

What is the SMILES notation for (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one?

The canonical SMILES for (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one is CC1=CC2C(=O)OC3CC(CC(Cl)/C(C)=C\C(C)/C=C/C=C4\COC(C1O)C42O)OC1(CCC(C)C(C(C)C)O1)C3.

What is the InChIKey of (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one?

The InChIKey is NCJXUYSQIFYACX-CSMIWHQNSA-N. The full InChI is InChI=1S/C33H47ClO7/c1-18(2)29-20(4)10-11-32(41-29)16-25-14-24(40-32)15-27(34)21(5)12-19(3)8-7-9-23-17-38-30-28(35)22(6)13-26(31(36)39-25)33(23,30)37/h7-9,12-13,18-20,24-30,35,37H,10-11,14-17H2,1-6H3/b8-7+,21-12-,23-9+.

What are the key properties of (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one?

(11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 591.19 g/mol, XLogP of 5.39, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14E,16E)-10-chloro-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-11,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 5367225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).