(1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

C48H66O15S — CID 10260190

IUPAC(1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CS(=O)C[C@@H](c6ccccc6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C48H66O15S/c1-26-12-11-15-32-23-56-45-41(49)28(3)18-35(48(32,45)52)46(51)59-34-19-33(62-47(22-34)25-64(53)24-38(63-47)31-13-9-8-10-14-31)17-16-27(2)43(26)60-40-21-37(55-7)44(30(5)58-40)61-39-20-36(54-6)42(50)29(4)57-39/h8-16,18,26,29-30,33-45,49-50,52H,17,19-25H2,1-7H3/b12-11+,27-16+,32-15+/t26-,29-,30-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45+,47-,48+,64?/m0/s1
InChIKeyJVPNJKDCGLDKAE-SGJGGOCOSA-N
MW915.11 g/mol
LogP4.26
Rot. Bonds7

About (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

(1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (PubChem CID 10260190) has the molecular formula C48H66O15S and a molecular weight of 915.11 g/mol. Its IUPAC name is (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.

Molecular Properties

Compound Name(1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
PubChem CID10260190
Molecular FormulaC48H66O15S
Molecular Weight915.11 g/mol
Exact Mass914.41
IUPAC Name(1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CS(=O)C[C@@H](c6ccccc6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C48H66O15S/c1-26-12-11-15-32-23-56-45-41(49)28(3)18-35(48(32,45)52)46(51)59-34-19-33(62-47(22-34)25-64(53)24-38(63-47)31-13-9-8-10-14-31)17-16-27(2)43(26)60-40-21-37(55-7)44(30(5)58-40)61-39-20-36(54-6)42(50)29(4)57-39/h8-16,18,26,29-30,33-45,49-50,52H,17,19-25H2,1-7H3/b12-11+,27-16+,32-15+/t26-,29-,30-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45+,47-,48+,64?/m0/s1
InChIKeyJVPNJKDCGLDKAE-SGJGGOCOSA-N
XLogP4.26
TPSA187.13 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The IUPAC name of (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (CID 10260190) is (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.
What is the SMILES notation for (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The canonical SMILES for (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CS(=O)C[C@@H](c6ccccc6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The InChIKey is JVPNJKDCGLDKAE-SGJGGOCOSA-N. The full InChI is InChI=1S/C48H66O15S/c1-26-12-11-15-32-23-56-45-41(49)28(3)18-35(48(32,45)52)46(51)59-34-19-33(62-47(22-34)25-64(53)24-38(63-47)31-13-9-8-10-14-31)17-16-27(2)43(26)60-40-21-37(55-7)44(30(5)58-40)61-39-20-36(54-6)42(50)29(4)57-39/h8-16,18,26,29-30,33-45,49-50,52H,17,19-25H2,1-7H3/b12-11+,27-16+,32-15+/t26-,29-,30-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45+,47-,48+,64?/m0/s1.
What are the key properties of (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
(1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one has a molecular weight of 915.11 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is sourced from PubChem (CID 10260190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).