[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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

C43H59NO12 — CID 139585491

IUPAC[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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
SMILESC/C1=C/C[C@@H]2C[C@@H](C[C@]3(O2)O[C@H](C)[C@@H](C)[C@H](OC(=O)C(C)CC(C)C)[C@H]3O)OC(=O)[C@@H]2C=C(COC(=O)c3ccc[nH]3)[C@@H](O)[C@H]3OC/C(=C/C=C\[C@H](C)C1)[C@]32O
InChIInChI=1S/C43H59NO12/c1-23(2)16-26(5)39(47)54-36-27(6)28(7)55-42(37(36)46)20-32-19-31(56-42)14-13-25(4)17-24(3)10-8-11-30-22-51-38-35(45)29(18-33(40(48)53-32)43(30,38)50)21-52-41(49)34-12-9-15-44-34/h8-13,15,18,23-24,26-28,31-33,35-38,44-46,50H,14,16-17,19-22H2,1-7H3/b10-8-,25-13-,30-11+/t24-,26?,27+,28+,31+,32-,33-,35+,36-,37+,38+,42+,43+/m0/s1
InChIKeyXSHPBAFYEVNLOX-XBBXRANCSA-N
MW781.94 g/mol
LogP4.87
Rot. Bonds7

About [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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 139585491) has the molecular formula C43H59NO12 and a molecular weight of 781.94 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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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 CID139585491
Molecular FormulaC43H59NO12
Molecular Weight781.94 g/mol
Exact Mass781.40
IUPAC Name[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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
SMILESC/C1=C/C[C@@H]2C[C@@H](C[C@]3(O2)O[C@H](C)[C@@H](C)[C@H](OC(=O)C(C)CC(C)C)[C@H]3O)OC(=O)[C@@H]2C=C(COC(=O)c3ccc[nH]3)[C@@H](O)[C@H]3OC/C(=C/C=C\[C@H](C)C1)[C@]32O
InChIInChI=1S/C43H59NO12/c1-23(2)16-26(5)39(47)54-36-27(6)28(7)55-42(37(36)46)20-32-19-31(56-42)14-13-25(4)17-24(3)10-8-11-30-22-51-38-35(45)29(18-33(40(48)53-32)43(30,38)50)21-52-41(49)34-12-9-15-44-34/h8-13,15,18,23-24,26-28,31-33,35-38,44-46,50H,14,16-17,19-22H2,1-7H3/b10-8-,25-13-,30-11+/t24-,26?,27+,28+,31+,32-,33-,35+,36-,37+,38+,42+,43+/m0/s1
InChIKeyXSHPBAFYEVNLOX-XBBXRANCSA-N
XLogP4.87
TPSA183.07 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.94
LogP ≤ 54.87
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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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 139585491) is [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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 C/C1=C/C[C@@H]2C[C@@H](C[C@]3(O2)O[C@H](C)[C@@H](C)[C@H](OC(=O)C(C)CC(C)C)[C@H]3O)OC(=O)[C@@H]2C=C(COC(=O)c3ccc[nH]3)[C@@H](O)[C@H]3OC/C(=C/C=C\[C@H](C)C1)[C@]32O.
What is the InChIKey of [(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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 XSHPBAFYEVNLOX-XBBXRANCSA-N. The full InChI is InChI=1S/C43H59NO12/c1-23(2)16-26(5)39(47)54-36-27(6)28(7)55-42(37(36)46)20-32-19-31(56-42)14-13-25(4)17-24(3)10-8-11-30-22-51-38-35(45)29(18-33(40(48)53-32)43(30,38)50)21-52-41(49)34-12-9-15-44-34/h8-13,15,18,23-24,26-28,31-33,35-38,44-46,50H,14,16-17,19-22H2,1-7H3/b10-8-,25-13-,30-11+/t24-,26?,27+,28+,31+,32-,33-,35+,36-,37+,38+,42+,43+/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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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 781.94 g/mol, XLogP of 4.87, 7 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)-4'-(2,4-dimethylpentanoyloxy)-3',21,24-trihydroxy-5',6',11,13-tetramethyl-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 139585491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).