(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one

C48H72O16 — CID 139596429

About (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one

(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one (PubChem CID 139596429) has the molecular formula C48H72O16 and a molecular weight of 905.09 g/mol. Its IUPAC name is (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one.

Molecular Properties

• Compound Name: (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one
• PubChem CID: 139596429
• Molecular Formula: C48H72O16
• Molecular Weight: 905.09 g/mol
• Exact Mass: 904.48
• IUPAC Name: (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one
• SMILES: CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)[C@@H](OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\C(O)OC4C(O)C(C)(O)C=C(C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C48H72O16/c1-11-24(2)40-27(5)17-18-47(64-40)22-31-19-30(63-47)16-15-26(4)39(60-37-21-35(56-10)41(29(7)58-37)61-36-20-34(55-9)38(49)28(6)57-36)25(3)13-12-14-32-44(51)62-43-42(50)46(8,53)23-33(45(52)59-31)48(32,43)54/h12-15,17-18,23-25,27-31,34-44,49-51,53-54H,11,16,19-22H2,1-10H3/b13-12+,26-15+,32-14+/t24-,25-,27-,28-,29-,30+,31-,34-,35-,36?,37?,38-,39-,40+,41-,42?,43?,44?,46?,47+,48+/m0/s1
• InChIKey: OMBXABPRGJUCIC-MYUBZZDVSA-N
• XLogP: 3.81
• TPSA: 210.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.09
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one?

The IUPAC name of (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one (CID 139596429) is (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one.

What is the SMILES notation for (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one?

The canonical SMILES for (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one is CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)[C@@H](OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\C(O)OC4C(O)C(C)(O)C=C(C(=O)O1)[C@]34O)O2.

What is the InChIKey of (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one?

The InChIKey is OMBXABPRGJUCIC-MYUBZZDVSA-N. The full InChI is InChI=1S/C48H72O16/c1-11-24(2)40-27(5)17-18-47(64-40)22-31-19-30(63-47)16-15-26(4)39(60-37-21-35(56-10)41(29(7)58-37)61-36-20-34(55-9)38(49)28(6)57-36)25(3)13-12-14-32-44(51)62-43-42(50)46(8,53)23-33(45(52)59-31)48(32,43)54/h12-15,17-18,23-25,27-31,34-44,49-51,53-54H,11,16,19-22H2,1-10H3/b13-12+,26-15+,32-14+/t24-,25-,27-,28-,29-,30+,31-,34-,35-,36?,37?,38-,39-,40+,41-,42?,43?,44?,46?,47+,48+/m0/s1.

What are the key properties of (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one?

(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one has a molecular weight of 905.09 g/mol, XLogP of 3.81, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one is sourced from PubChem (CID 139596429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).