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

C30H46O16S2 — CID 91401188

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

(15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 91401188) has the molecular formula C30H46O16S2 and a molecular weight of 726.82 g/mol. Its IUPAC name is (15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: (15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 91401188
• Molecular Formula: C30H46O16S2
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.22
• IUPAC Name: (15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: C=C1C2CCC3C4(C)CC(OC5O[C@@H](CO)[C@@H](OSOOO)C(OSOOO)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O
• InChI: InChI=1S/C30H46O16S2/c1-14(2)9-22(32)40-25-24(42-48-46-44-37)23(41-47-45-43-36)20(13-31)39-28(25)38-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33,36-37H,3,5-13H2,1-2,4H3,(H,34,35)/t16?,17?,18?,19?,20-,21?,23+,24?,25?,26-,28?,29?,30?/m0/s1
• InChIKey: OOJKGLVLKYUKPY-VNZYQZDSSA-N
• XLogP: 4.03
• TPSA: 218.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 91401188) is (15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

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

The canonical SMILES for (15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CC(OC5O[C@@H](CO)[C@@H](OSOOO)C(OSOOO)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O.

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

The InChIKey is OOJKGLVLKYUKPY-VNZYQZDSSA-N. The full InChI is InChI=1S/C30H46O16S2/c1-14(2)9-22(32)40-25-24(42-48-46-44-37)23(41-47-45-43-36)20(13-31)39-28(25)38-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33,36-37H,3,5-13H2,1-2,4H3,(H,34,35)/t16?,17?,18?,19?,20-,21?,23+,24?,25?,26-,28?,29?,30?/m0/s1.

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

(15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 726.82 g/mol, XLogP of 4.03, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 91401188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).