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

C46H66O10 — CID 153175379

IUPAC(1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C(c4ccccc4)C=C4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]43)[C@@H]2CC(=O)O1
InChIInChI=1S/C46H66O10/c1-9-31-16-13-17-38(56-40-19-18-25(2)27(4)52-40)26(3)42(48)37-23-35-33-22-32(55-46-45(51-8)44(50-7)43(49-6)28(5)53-46)20-30(33)21-34(29-14-11-10-12-15-29)41(35)36(37)24-39(47)54-31/h10-12,14-15,21,23,25-28,31-36,38,40-41,43-46H,9,13,16-20,22,24H2,1-8H3/t25-,26+,27?,28?,31-,32+,33+,34?,35-,36+,38-,40-,41+,43-,44?,45-,46-/m0/s1
InChIKeyWFBCPEGEEKCGST-LGBGLWMNSA-N
MW779.02 g/mol
LogP7.73
Rot. Bonds9

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

(1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione (PubChem CID 153175379) has the molecular formula C46H66O10 and a molecular weight of 779.02 g/mol. Its IUPAC name is (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione
PubChem CID153175379
Molecular FormulaC46H66O10
Molecular Weight779.02 g/mol
Exact Mass778.47
IUPAC Name(1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C(c4ccccc4)C=C4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]43)[C@@H]2CC(=O)O1
InChIInChI=1S/C46H66O10/c1-9-31-16-13-17-38(56-40-19-18-25(2)27(4)52-40)26(3)42(48)37-23-35-33-22-32(55-46-45(51-8)44(50-7)43(49-6)28(5)53-46)20-30(33)21-34(29-14-11-10-12-15-29)41(35)36(37)24-39(47)54-31/h10-12,14-15,21,23,25-28,31-36,38,40-41,43-46H,9,13,16-20,22,24H2,1-8H3/t25-,26+,27?,28?,31-,32+,33+,34?,35-,36+,38-,40-,41+,43-,44?,45-,46-/m0/s1
InChIKeyWFBCPEGEEKCGST-LGBGLWMNSA-N
XLogP7.73
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.02
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione 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 (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione?
The IUPAC name of (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione (CID 153175379) is (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione.
What is the SMILES notation for (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione?
The canonical SMILES for (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](C)C(C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C(c4ccccc4)C=C4C[C@@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]43)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione?
The InChIKey is WFBCPEGEEKCGST-LGBGLWMNSA-N. The full InChI is InChI=1S/C46H66O10/c1-9-31-16-13-17-38(56-40-19-18-25(2)27(4)52-40)26(3)42(48)37-23-35-33-22-32(55-46-45(51-8)44(50-7)43(49-6)28(5)53-46)20-30(33)21-34(29-14-11-10-12-15-29)41(35)36(37)24-39(47)54-31/h10-12,14-15,21,23,25-28,31-36,38,40-41,43-46H,9,13,16-20,22,24H2,1-8H3/t25-,26+,27?,28?,31-,32+,33+,34?,35-,36+,38-,40-,41+,43-,44?,45-,46-/m0/s1.
What are the key properties of (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione?
(1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione has a molecular weight of 779.02 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,9S,10S,14R,15S,19S)-15-[(2S,5S)-5,6-dimethyloxan-2-yl]oxy-19-ethyl-14-methyl-3-phenyl-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-4,11-diene-13,21-dione is sourced from PubChem (CID 153175379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).