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

C41H55NO12 — CID 139586512

IUPAC[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
SMILESCCC(C)C(=O)O[C@H]1[C@H](C)[C@@H](C)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(COC(=O)c6ccc[nH]6)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@@H]1O
InChIInChI=1S/C41H55NO12/c1-7-24(4)37(45)52-34-25(5)26(6)53-40(35(34)44)19-30-18-29(54-40)14-13-23(3)16-22(2)10-8-11-28-21-49-36-33(43)27(17-31(38(46)51-30)41(28,36)48)20-50-39(47)32-12-9-15-42-32/h8-13,15,17,22,24-26,29-31,33-36,42-44,48H,7,14,16,18-21H2,1-6H3/b10-8-,23-13-,28-11+/t22-,24?,25+,26+,29+,30-,31-,33+,34-,35+,36+,40+,41+/m0/s1
InChIKeyLFQNVDAPCWUUFS-ADZMLKCYSA-N
MW753.89 g/mol
LogP4.24
Rot. Bonds6

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

[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate (PubChem CID 139586512) has the molecular formula C41H55NO12 and a molecular weight of 753.89 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)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
PubChem CID139586512
Molecular FormulaC41H55NO12
Molecular Weight753.89 g/mol
Exact Mass753.37
IUPAC Name[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
SMILESCCC(C)C(=O)O[C@H]1[C@H](C)[C@@H](C)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(COC(=O)c6ccc[nH]6)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@@H]1O
InChIInChI=1S/C41H55NO12/c1-7-24(4)37(45)52-34-25(5)26(6)53-40(35(34)44)19-30-18-29(54-40)14-13-23(3)16-22(2)10-8-11-28-21-49-36-33(43)27(17-31(38(46)51-30)41(28,36)48)20-50-39(47)32-12-9-15-42-32/h8-13,15,17,22,24-26,29-31,33-36,42-44,48H,7,14,16,18-21H2,1-6H3/b10-8-,23-13-,28-11+/t22-,24?,25+,26+,29+,30-,31-,33+,34-,35+,36+,40+,41+/m0/s1
InChIKeyLFQNVDAPCWUUFS-ADZMLKCYSA-N
XLogP4.24
TPSA183.07 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate with MolForge

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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)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate (CID 139586512) is [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate.
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)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate is CCC(C)C(=O)O[C@H]1[C@H](C)[C@@H](C)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(COC(=O)c6ccc[nH]6)=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)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate?
The InChIKey is LFQNVDAPCWUUFS-ADZMLKCYSA-N. The full InChI is InChI=1S/C41H55NO12/c1-7-24(4)37(45)52-34-25(5)26(6)53-40(35(34)44)19-30-18-29(54-40)14-13-23(3)16-22(2)10-8-11-28-21-49-36-33(43)27(17-31(38(46)51-30)41(28,36)48)20-50-39(47)32-12-9-15-42-32/h8-13,15,17,22,24-26,29-31,33-36,42-44,48H,7,14,16,18-21H2,1-6H3/b10-8-,23-13-,28-11+/t22-,24?,25+,26+,29+,30-,31-,33+,34-,35+,36+,40+,41+/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)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate?
[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate has a molecular weight of 753.89 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 12 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)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-4'-(2-methylbutanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 139586512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).