7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C33H52O7 — CID 90840685

About 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 90840685) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 90840685
• Molecular Formula: C33H52O7
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.37
• IUPAC Name: 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: C=C1C2CCC3C4(C)CC(OC5OC(CC)C(C)[C@H](C)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O
• InChI: InChI=1S/C33H52O7/c1-8-25-18(4)19(5)28(40-27(34)13-17(2)3)31(39-25)38-22-14-23(30(36)37)24-11-12-33-15-21(20(6)29(33)35)9-10-26(33)32(24,7)16-22/h17-19,21-26,28-29,31,35H,6,8-16H2,1-5,7H3,(H,36,37)/t18?,19-,21?,22?,23?,24?,25?,26?,28?,29?,31?,32?,33?/m0/s1
• InChIKey: LPKJPXYHEJXCMK-VMKMWMMMSA-N
• XLogP: 5.98
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The IUPAC name of 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 90840685) is 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

What is the SMILES notation for 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The canonical SMILES for 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CC(OC5OC(CC)C(C)[C@H](C)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O.

What is the InChIKey of 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The InChIKey is LPKJPXYHEJXCMK-VMKMWMMMSA-N. The full InChI is InChI=1S/C33H52O7/c1-8-25-18(4)19(5)28(40-27(34)13-17(2)3)31(39-25)38-22-14-23(30(36)37)24-11-12-33-15-21(20(6)29(33)35)9-10-26(33)32(24,7)16-22/h17-19,21-26,28-29,31,35H,6,8-16H2,1-5,7H3,(H,36,37)/t18?,19-,21?,22?,23?,24?,25?,26?,28?,29?,31?,32?,33?/m0/s1.

What are the key properties of 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 560.77 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 90840685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).