[(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate

C44H64O12 — CID 163061458

About [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate

[(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate (PubChem CID 163061458) has the molecular formula C44H64O12 and a molecular weight of 784.98 g/mol. Its IUPAC name is [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate
• PubChem CID: 163061458
• Molecular Formula: C44H64O12
• Molecular Weight: 784.98 g/mol
• Exact Mass: 784.44
• IUPAC Name: [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate
• SMILES: C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(/C)[C@H](OC(=O)[C@H](C)CC)[C@@H](C)/C=C\C=C4\CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1C
• InChI: InChI=1S/C44H64O12/c1-12-24(5)35-29(10)37(54-40(46)23(3)4)38(45)43(56-35)21-32-20-31(55-43)18-17-27(8)34(53-41(47)25(6)13-2)26(7)15-14-16-30-22-51-39-36(50-11)28(9)19-33(42(48)52-32)44(30,39)49/h12,14-17,19,23,25-26,29,31-39,45,49H,13,18,20-22H2,1-11H3/b15-14-,24-12+,27-17-,30-16+/t25-,26+,29-,31-,32+,33+,34-,35-,36-,37+,38-,39-,43+,44-/m1/s1
• InChIKey: WYGWUWHGWCRPPI-LZQRTPLQSA-N
• XLogP: 5.85
• TPSA: 156.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.98
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate?

The IUPAC name of [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate (CID 163061458) is [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate.

What is the SMILES notation for [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate?

The canonical SMILES for [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate is C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(/C)[C@H](OC(=O)[C@H](C)CC)[C@@H](C)/C=C\C=C4\CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1C.

What is the InChIKey of [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate?

The InChIKey is WYGWUWHGWCRPPI-LZQRTPLQSA-N. The full InChI is InChI=1S/C44H64O12/c1-12-24(5)35-29(10)37(54-40(46)23(3)4)38(45)43(56-35)21-32-20-31(55-43)18-17-27(8)34(53-41(47)25(6)13-2)26(7)15-14-16-30-22-51-39-36(50-11)28(9)19-33(42(48)52-32)44(30,39)49/h12,14-17,19,23,25-26,29,31-39,45,49H,13,18,20-22H2,1-11H3/b15-14-,24-12+,27-17-,30-16+/t25-,26+,29-,31-,32+,33+,34-,35-,36-,37+,38-,39-,43+,44-/m1/s1.

What are the key properties of [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate?

[(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate has a molecular weight of 784.98 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 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'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163061458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).