[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate

C37H54O10 — CID 162886338

IUPAC[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1[C@H](C)[C@@H](CC)O[C@@]2(C[C@@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@@H]1O
InChIInChI=1S/C37H54O10/c1-8-22(5)34(40)45-31-24(7)29(9-2)47-36(32(31)39)18-27-17-26(46-36)14-13-21(4)15-20(3)11-10-12-25-19-43-33-30(38)23(6)16-28(35(41)44-27)37(25,33)42/h10-13,16,20,22,24,26-33,38-39,42H,8-9,14-15,17-19H2,1-7H3/b11-10-,21-13-,25-12+/t20-,22-,24+,26+,27-,28-,29+,30+,31-,32+,33+,36-,37+/m0/s1
InChIKeyJTPWFIZGWKBWAX-MNJIELRLSA-N
MW658.83 g/mol
LogP4.46
Rot. Bonds4

About [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate

[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate (PubChem CID 162886338) has the molecular formula C37H54O10 and a molecular weight of 658.83 g/mol. Its IUPAC name is [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate
PubChem CID162886338
Molecular FormulaC37H54O10
Molecular Weight658.83 g/mol
Exact Mass658.37
IUPAC Name[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1[C@H](C)[C@@H](CC)O[C@@]2(C[C@@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@@H]1O
InChIInChI=1S/C37H54O10/c1-8-22(5)34(40)45-31-24(7)29(9-2)47-36(32(31)39)18-27-17-26(46-36)14-13-21(4)15-20(3)11-10-12-25-19-43-33-30(38)23(6)16-28(35(41)44-27)37(25,33)42/h10-13,16,20,22,24,26-33,38-39,42H,8-9,14-15,17-19H2,1-7H3/b11-10-,21-13-,25-12+/t20-,22-,24+,26+,27-,28-,29+,30+,31-,32+,33+,36-,37+/m0/s1
InChIKeyJTPWFIZGWKBWAX-MNJIELRLSA-N
XLogP4.46
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.83
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate (CID 162886338) is [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1[C@H](C)[C@@H](CC)O[C@@]2(C[C@@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@@H]1O.
What is the InChIKey of [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate?
The InChIKey is JTPWFIZGWKBWAX-MNJIELRLSA-N. The full InChI is InChI=1S/C37H54O10/c1-8-22(5)34(40)45-31-24(7)29(9-2)47-36(32(31)39)18-27-17-26(46-36)14-13-21(4)15-20(3)11-10-12-25-19-43-33-30(38)23(6)16-28(35(41)44-27)37(25,33)42/h10-13,16,20,22,24,26-33,38-39,42H,8-9,14-15,17-19H2,1-7H3/b11-10-,21-13-,25-12+/t20-,22-,24+,26+,27-,28-,29+,30+,31-,32+,33+,36-,37+/m0/s1.
What are the key properties of [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate?
[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate has a molecular weight of 658.83 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 162886338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).