(3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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

C50H76O15 — CID 11332023

About (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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

(3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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 11332023) has the molecular formula C50H76O15 and a molecular weight of 917.14 g/mol. Its IUPAC name is (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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: (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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: 11332023
• Molecular Formula: C50H76O15
• Molecular Weight: 917.14 g/mol
• Exact Mass: 916.52
• IUPAC Name: (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC[C@@H]4OC[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)[C@@H](C)C=C(C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C50H76O15/c1-12-27(2)43-30(5)18-19-49(65-43)23-35-21-34(64-49)17-16-29(4)42(28(3)14-13-15-33-24-60-47-41(51)31(6)20-36(48(52)62-35)50(33,47)53)63-40-22-37(54-8)44(32(7)61-40)59-26-39-46(57-11)45(56-10)38(55-9)25-58-39/h13-16,18-20,27-28,30-32,34-35,37-47,51,53H,12,17,21-26H2,1-11H3/b14-13+,29-16+,33-15+/t27-,28-,30-,31-,32-,34+,35-,37-,38+,39-,40-,41+,42-,43?,44-,45+,46+,47+,49+,50+/m0/s1
• InChIKey: TURHZSMLRJHSAO-RAKBJPGNSA-N
• XLogP: 5.31
• TPSA: 168.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.14
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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 (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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 11332023) is (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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 (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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 (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC[C@@H]4OC[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)[C@@H](C)C=C(C(=O)O1)[C@]34O)O2.

What is the InChIKey of (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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 TURHZSMLRJHSAO-RAKBJPGNSA-N. The full InChI is InChI=1S/C50H76O15/c1-12-27(2)43-30(5)18-19-49(65-43)23-35-21-34(64-49)17-16-29(4)42(28(3)14-13-15-33-24-60-47-41(51)31(6)20-36(48(52)62-35)50(33,47)53)63-40-22-37(54-8)44(32(7)61-40)59-26-39-46(57-11)45(56-10)38(55-9)25-58-39/h13-16,18-20,27-28,30-32,34-35,37-47,51,53H,12,17,21-26H2,1-11H3/b14-13+,29-16+,33-15+/t27-,28-,30-,31-,32-,34+,35-,37-,38+,39-,40-,41+,42-,43?,44-,45+,46+,47+,49+,50+/m0/s1.

What are the key properties of (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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?

(3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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 917.14 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[[(2S,3R,4R,5R)-3,4,5-trimethoxyoxan-2-yl]methoxy]oxan-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 11332023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).