(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one

C38H58O7Si — CID 11966737

IUPAC(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
SMILESC=C1C=C2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)[C@]24O)O[C@@]1(CC[C@H](C)[C@@H](CC)O1)C3
InChIInChI=1S/C38H58O7Si/c1-11-32-26(4)17-18-37(44-32)22-30-21-29(43-37)16-15-25(3)19-24(2)13-12-14-28-23-41-34-33(45-46(9,10)36(6,7)8)27(5)20-31(35(39)42-30)38(28,34)40/h12-15,20,24,26,29-30,32-34,40H,5,11,16-19,21-23H2,1-4,6-10H3/b13-12+,25-15+,28-14+/t24-,26-,29+,30-,32+,33+,34+,37+,38+/m0/s1
InChIKeyYUSIZDBQCMQJPS-VLUHEWKUSA-N
MW654.96 g/mol
LogP7.87
Rot. Bonds3

About (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one

(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one (PubChem CID 11966737) has the molecular formula C38H58O7Si and a molecular weight of 654.96 g/mol. Its IUPAC name is (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one.

Molecular Properties

Compound Name(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
PubChem CID11966737
Molecular FormulaC38H58O7Si
Molecular Weight654.96 g/mol
Exact Mass654.40
IUPAC Name(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
SMILESC=C1C=C2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)[C@]24O)O[C@@]1(CC[C@H](C)[C@@H](CC)O1)C3
InChIInChI=1S/C38H58O7Si/c1-11-32-26(4)17-18-37(44-32)22-30-21-29(43-37)16-15-25(3)19-24(2)13-12-14-28-23-41-34-33(45-46(9,10)36(6,7)8)27(5)20-31(35(39)42-30)38(28,34)40/h12-15,20,24,26,29-30,32-34,40H,5,11,16-19,21-23H2,1-4,6-10H3/b13-12+,25-15+,28-14+/t24-,26-,29+,30-,32+,33+,34+,37+,38+/m0/s1
InChIKeyYUSIZDBQCMQJPS-VLUHEWKUSA-N
XLogP7.87
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one?
The IUPAC name of (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one (CID 11966737) is (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one.
What is the SMILES notation for (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one?
The canonical SMILES for (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one is C=C1C=C2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)[C@]24O)O[C@@]1(CC[C@H](C)[C@@H](CC)O1)C3.
What is the InChIKey of (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one?
The InChIKey is YUSIZDBQCMQJPS-VLUHEWKUSA-N. The full InChI is InChI=1S/C38H58O7Si/c1-11-32-26(4)17-18-37(44-32)22-30-21-29(43-37)16-15-25(3)19-24(2)13-12-14-28-23-41-34-33(45-46(9,10)36(6,7)8)27(5)20-31(35(39)42-30)38(28,34)40/h12-15,20,24,26,29-30,32-34,40H,5,11,16-19,21-23H2,1-4,6-10H3/b13-12+,25-15+,28-14+/t24-,26-,29+,30-,32+,33+,34+,37+,38+/m0/s1.
What are the key properties of (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one?
(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one has a molecular weight of 654.96 g/mol, XLogP of 7.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 11966737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).