methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate

C50H78O11 — CID 46231263

IUPACmethyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate
SMILESCOC(=O)CC/C=C(\C)[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C(C)=C/[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC[C@H](OC)C/C=C/C=C/C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O1
InChIInChI=1S/C50H78O11/c1-35(24-18-14-12-10-9-11-13-15-21-30-43(52)36(2)26-22-31-47(55)60-8)32-44(53)38(4)46-33-41(51)27-23-29-42(59-7)28-20-17-16-19-25-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,24,26,32,37-46,49-54,57-58H,22-23,25,27-31,33-34H2,1-8H3/b10-9+,13-11+,14-12+,19-16+,20-17+,21-15+,24-18+,35-32+,36-26+/t37-,38+,39+,40-,41+,42+,43-,44+,45+,46-,49+,50-/m0/s1
InChIKeyXDXPJHUZQGCAQK-WWPNFQQDSA-N
MW855.16 g/mol
LogP7.50
Rot. Bonds15

About methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate

methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate (PubChem CID 46231263) has the molecular formula C50H78O11 and a molecular weight of 855.16 g/mol. Its IUPAC name is methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate.

Molecular Properties

Compound Namemethyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate
PubChem CID46231263
Molecular FormulaC50H78O11
Molecular Weight855.16 g/mol
Exact Mass854.55
IUPAC Namemethyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate
SMILESCOC(=O)CC/C=C(\C)[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C(C)=C/[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC[C@H](OC)C/C=C/C=C/C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O1
InChIInChI=1S/C50H78O11/c1-35(24-18-14-12-10-9-11-13-15-21-30-43(52)36(2)26-22-31-47(55)60-8)32-44(53)38(4)46-33-41(51)27-23-29-42(59-7)28-20-17-16-19-25-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,24,26,32,37-46,49-54,57-58H,22-23,25,27-31,33-34H2,1-8H3/b10-9+,13-11+,14-12+,19-16+,20-17+,21-15+,24-18+,35-32+,36-26+/t37-,38+,39+,40-,41+,42+,43-,44+,45+,46-,49+,50-/m0/s1
InChIKeyXDXPJHUZQGCAQK-WWPNFQQDSA-N
XLogP7.50
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500855.16
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate 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 methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate?
The IUPAC name of methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate (CID 46231263) is methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate.
What is the SMILES notation for methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate?
The canonical SMILES for methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate is COC(=O)CC/C=C(\C)[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C(C)=C/[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC[C@H](OC)C/C=C/C=C/C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O1.
What is the InChIKey of methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate?
The InChIKey is XDXPJHUZQGCAQK-WWPNFQQDSA-N. The full InChI is InChI=1S/C50H78O11/c1-35(24-18-14-12-10-9-11-13-15-21-30-43(52)36(2)26-22-31-47(55)60-8)32-44(53)38(4)46-33-41(51)27-23-29-42(59-7)28-20-17-16-19-25-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,24,26,32,37-46,49-54,57-58H,22-23,25,27-31,33-34H2,1-8H3/b10-9+,13-11+,14-12+,19-16+,20-17+,21-15+,24-18+,35-32+,36-26+/t37-,38+,39+,40-,41+,42+,43-,44+,45+,46-,49+,50-/m0/s1.
What are the key properties of methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate?
methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate has a molecular weight of 855.16 g/mol, XLogP of 7.50, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate is sourced from PubChem (CID 46231263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).