(15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C37H52O18S3 — CID 90791671

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

(15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 90791671) has the molecular formula C37H52O18S3 and a molecular weight of 881.01 g/mol. Its IUPAC name is (15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: (15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 90791671
• Molecular Formula: C37H52O18S3
• Molecular Weight: 881.01 g/mol
• Exact Mass: 880.23
• IUPAC Name: (15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: C=C1C2CCC3C4(C)CC(O[C@@H]5O[C@@H](COS(=O)(=O)c6ccc(C)cc6)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O
• InChI: InChI=1S/C37H52O18S3/c1-19(2)14-29(38)53-32-31(55-58(47,48)49)30(54-57(44,45)46)27(18-50-56(42,43)24-9-6-20(3)7-10-24)52-35(32)51-23-15-25(34(40)41)26-12-13-37-16-22(21(4)33(37)39)8-11-28(37)36(26,5)17-23/h6-7,9-10,19,22-23,25-28,30-33,35,39H,4,8,11-18H2,1-3,5H3,(H,40,41)(H,44,45,46)(H,47,48,49)/t22?,23?,25?,26?,27-,28?,30+,31-,32?,33-,35+,36?,37?/m0/s1
• InChIKey: LQDQPNMVJZGWTD-PBAGVEDXSA-N
• XLogP: 3.39
• TPSA: 272.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.01
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 90791671) is (15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

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

The canonical SMILES for (15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CC(O[C@@H]5O[C@@H](COS(=O)(=O)c6ccc(C)cc6)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O.

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

The InChIKey is LQDQPNMVJZGWTD-PBAGVEDXSA-N. The full InChI is InChI=1S/C37H52O18S3/c1-19(2)14-29(38)53-32-31(55-58(47,48)49)30(54-57(44,45)46)27(18-50-56(42,43)24-9-6-20(3)7-10-24)52-35(32)51-23-15-25(34(40)41)26-12-13-37-16-22(21(4)33(37)39)8-11-28(37)36(26,5)17-23/h6-7,9-10,19,22-23,25-28,30-33,35,39H,4,8,11-18H2,1-3,5H3,(H,40,41)(H,44,45,46)(H,47,48,49)/t22?,23?,25?,26?,27-,28?,30+,31-,32?,33-,35+,36?,37?/m0/s1.

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

(15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 881.01 g/mol, XLogP of 3.39, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 90791671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).