(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C41H58O18S2 — CID 10191291

IUPAC(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](COC(=O)CCCc6ccc(O)c(C)c6)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIInChI=1S/C41H58O18S2/c1-21(2)15-33(44)57-36-35(59-61(51,52)53)34(58-60(48,49)50)30(20-54-32(43)8-6-7-24-9-11-29(42)22(3)16-24)56-39(36)55-26-17-27(38(46)47)28-13-14-41-18-25(23(4)37(41)45)10-12-31(41)40(28,5)19-26/h9,11,16,21,25-28,30-31,34-37,39,42,45H,4,6-8,10,12-15,17-20H2,1-3,5H3,(H,46,47)(H,48,49,50)(H,51,52,53)/t25-,26-,27-,28-,30-,31+,34-,35+,36-,37-,39-,40-,41-/m1/s1
InChIKeyKSTKATYABCEYQD-PJPKZSMVSA-N
MW903.03 g/mol
LogP4.25
Rot. Bonds16

About (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 10191291) has the molecular formula C41H58O18S2 and a molecular weight of 903.03 g/mol. Its IUPAC name is (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID10191291
Molecular FormulaC41H58O18S2
Molecular Weight903.03 g/mol
Exact Mass902.31
IUPAC Name(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](COC(=O)CCCc6ccc(O)c(C)c6)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIInChI=1S/C41H58O18S2/c1-21(2)15-33(44)57-36-35(59-61(51,52)53)34(58-60(48,49)50)30(20-54-32(43)8-6-7-24-9-11-29(42)22(3)16-24)56-39(36)55-26-17-27(38(46)47)28-13-14-41-18-25(23(4)37(41)45)10-12-31(41)40(28,5)19-26/h9,11,16,21,25-28,30-31,34-37,39,42,45H,4,6-8,10,12-15,17-20H2,1-3,5H3,(H,46,47)(H,48,49,50)(H,51,52,53)/t25-,26-,27-,28-,30-,31+,34-,35+,36-,37-,39-,40-,41-/m1/s1
InChIKeyKSTKATYABCEYQD-PJPKZSMVSA-N
XLogP4.25
TPSA276.02 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.03
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(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
(1R,4R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 127256187
(1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 6602448
(1S,4S,5R,7R,9S,10R,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23619477
Atractyloside sodium salt(RG)
CID 156594364
(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 10169908
[(2R,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9S,10S,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate
CID 171156796
(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
(15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 160731620
dipotassium;(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxy-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 101297590
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
7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
CID 23644176

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 10191291) is (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](COC(=O)CCCc6ccc(O)c(C)c6)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O.
What is the InChIKey of (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is KSTKATYABCEYQD-PJPKZSMVSA-N. The full InChI is InChI=1S/C41H58O18S2/c1-21(2)15-33(44)57-36-35(59-61(51,52)53)34(58-60(48,49)50)30(20-54-32(43)8-6-7-24-9-11-29(42)22(3)16-24)56-39(36)55-26-17-27(38(46)47)28-13-14-41-18-25(23(4)37(41)45)10-12-31(41)40(28,5)19-26/h9,11,16,21,25-28,30-31,34-37,39,42,45H,4,6-8,10,12-15,17-20H2,1-3,5H3,(H,46,47)(H,48,49,50)(H,51,52,53)/t25-,26-,27-,28-,30-,31+,34-,35+,36-,37-,39-,40-,41-/m1/s1.
What are the key properties of (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 903.03 g/mol, XLogP of 4.25, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 10191291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).