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

C30H47NO15S2 — CID 59993955

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

(15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 59993955) has the molecular formula C30H47NO15S2 and a molecular weight of 725.83 g/mol. Its IUPAC name is (15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: (15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 59993955
• Molecular Formula: C30H47NO15S2
• Molecular Weight: 725.83 g/mol
• Exact Mass: 725.24
• IUPAC Name: (15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-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(O[C@H]5O[C@H](CN)[C@@H](S(=O)(=O)OO)[C@@H](OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O
• InChI: InChI=1S/C30H47NO15S2/c1-14(2)9-22(32)44-24-23(45-48(39,40)41)25(47(37,38)46-36)20(13-31)43-28(24)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,33,36H,3,5-13,31H2,1-2,4H3,(H,34,35)(H,39,40,41)/t16?,17?,18?,19?,20-,21?,23+,24?,25-,26+,28+,29?,30?/m1/s1
• InChIKey: BVZXZLMLVZNIHC-BXFKJULESA-N
• XLogP: 1.63
• TPSA: 255.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.83
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 59993955) is (15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-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 (15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The canonical SMILES for (15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-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(O[C@H]5O[C@H](CN)[C@@H](S(=O)(=O)OO)[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)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The InChIKey is BVZXZLMLVZNIHC-BXFKJULESA-N. The full InChI is InChI=1S/C30H47NO15S2/c1-14(2)9-22(32)44-24-23(45-48(39,40)41)25(47(37,38)46-36)20(13-31)43-28(24)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,33,36H,3,5-13,31H2,1-2,4H3,(H,34,35)(H,39,40,41)/t16?,17?,18?,19?,20-,21?,23+,24?,25-,26+,28+,29?,30?/m1/s1.

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

(15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-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 725.83 g/mol, XLogP of 1.63, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-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 59993955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).