(1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C49H68O9Si — CID 125035635

IUPAC(1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]5OC)C[C@@H]34)[C@H]2CC(=O)O1
InChIInChI=1S/C49H68O9Si/c1-10-33-18-17-23-42(58-59(49(4,5)6,35-19-13-11-14-20-35)36-21-15-12-16-22-36)30(2)44(51)41-28-39-37(40(41)29-43(50)56-33)25-24-32-26-34(27-38(32)39)57-48-47(54-9)46(53-8)45(52-7)31(3)55-48/h11-16,19-22,24-25,28,30-34,37-40,42,45-48H,10,17-18,23,26-27,29H2,1-9H3/t30-,31-,32-,33+,34-,37-,38-,39-,40-,42+,45+,46+,47+,48+/m1/s1
InChIKeyQRYVQICSKFUFLC-VNOJLBPASA-N
MW829.16 g/mol
LogP7.59
Rot. Bonds10

About (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

(1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 125035635) has the molecular formula C49H68O9Si and a molecular weight of 829.16 g/mol. Its IUPAC name is (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID125035635
Molecular FormulaC49H68O9Si
Molecular Weight829.16 g/mol
Exact Mass828.46
IUPAC Name(1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]5OC)C[C@@H]34)[C@H]2CC(=O)O1
InChIInChI=1S/C49H68O9Si/c1-10-33-18-17-23-42(58-59(49(4,5)6,35-19-13-11-14-20-35)36-21-15-12-16-22-36)30(2)44(51)41-28-39-37(40(41)29-43(50)56-33)25-24-32-26-34(27-38(32)39)57-48-47(54-9)46(53-8)45(52-7)31(3)55-48/h11-16,19-22,24-25,28,30-34,37-40,42,45-48H,10,17-18,23,26-27,29H2,1-9H3/t30-,31-,32-,33+,34-,37-,38-,39-,40-,42+,45+,46+,47+,48+/m1/s1
InChIKeyQRYVQICSKFUFLC-VNOJLBPASA-N
XLogP7.59
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.16
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 125035635) is (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]5OC)C[C@@H]34)[C@H]2CC(=O)O1.
What is the InChIKey of (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is QRYVQICSKFUFLC-VNOJLBPASA-N. The full InChI is InChI=1S/C49H68O9Si/c1-10-33-18-17-23-42(58-59(49(4,5)6,35-19-13-11-14-20-35)36-21-15-12-16-22-36)30(2)44(51)41-28-39-37(40(41)29-43(50)56-33)25-24-32-26-34(27-38(32)39)57-48-47(54-9)46(53-8)45(52-7)31(3)55-48/h11-16,19-22,24-25,28,30-34,37-40,42,45-48H,10,17-18,23,26-27,29H2,1-9H3/t30-,31-,32-,33+,34-,37-,38-,39-,40-,42+,45+,46+,47+,48+/m1/s1.
What are the key properties of (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 829.16 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 125035635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).