(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione

C48H70O16 — CID 139598305

About (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione

(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione (PubChem CID 139598305) has the molecular formula C48H70O16 and a molecular weight of 903.07 g/mol. Its IUPAC name is (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione.

Molecular Properties

• Compound Name: (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione
• PubChem CID: 139598305
• Molecular Formula: C48H70O16
• Molecular Weight: 903.07 g/mol
• Exact Mass: 902.47
• IUPAC Name: (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione
• 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)OC4[C@H](O)C(C)(O)C=C(C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C48H70O16/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/h12-15,17-18,23-25,27-31,34-43,49-50,53-54H,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?,46?,47+,48+/m0/s1
• InChIKey: ZYBQZTRBRQQAOX-VQQRKIQGSA-N
• XLogP: 4.02
• TPSA: 207.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.07
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
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,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione?

The IUPAC name of (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione (CID 139598305) is (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione.

What is the SMILES notation for (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione?

The canonical SMILES for (2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione 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)OC4[C@H](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,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione?

The InChIKey is ZYBQZTRBRQQAOX-VQQRKIQGSA-N. The full InChI is InChI=1S/C48H70O16/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/h12-15,17-18,23-25,27-31,34-43,49-50,53-54H,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?,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,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione?

(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione has a molecular weight of 903.07 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 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,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',24'-trihydroxy-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',18'-dione is sourced from PubChem (CID 139598305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).