(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one

C36H58O9 — CID 46231265

IUPAC(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one
SMILESCOc1ccc(COC[C@@H](C)[C@@H](O)C[C@H]2CCC[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)O2)cc1
InChIInChI=1S/C36H58O9/c1-24-12-9-7-8-10-13-29(42-5)14-11-15-31(45-34(39)21-33(38)26(3)36(41)27(4)35(24)40)20-32(37)25(2)22-44-23-28-16-18-30(43-6)19-17-28/h7-10,16-19,24-27,29,31-33,35-38,40-41H,11-15,20-23H2,1-6H3/b9-7+,10-8+/t24-,25+,26+,27-,29+,31+,32-,33+,35+,36-/m0/s1
InChIKeyLPDYEVXBRKGTHC-XTNZMOKGSA-N
MW634.85 g/mol
LogP4.98
Rot. Bonds9

About (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one

(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one (PubChem CID 46231265) has the molecular formula C36H58O9 and a molecular weight of 634.85 g/mol. Its IUPAC name is (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one.

Molecular Properties

Compound Name(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one
PubChem CID46231265
Molecular FormulaC36H58O9
Molecular Weight634.85 g/mol
Exact Mass634.41
IUPAC Name(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one
SMILESCOc1ccc(COC[C@@H](C)[C@@H](O)C[C@H]2CCC[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)O2)cc1
InChIInChI=1S/C36H58O9/c1-24-12-9-7-8-10-13-29(42-5)14-11-15-31(45-34(39)21-33(38)26(3)36(41)27(4)35(24)40)20-32(37)25(2)22-44-23-28-16-18-30(43-6)19-17-28/h7-10,16-19,24-27,29,31-33,35-38,40-41H,11-15,20-23H2,1-6H3/b9-7+,10-8+/t24-,25+,26+,27-,29+,31+,32-,33+,35+,36-/m0/s1
InChIKeyLPDYEVXBRKGTHC-XTNZMOKGSA-N
XLogP4.98
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.85
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one?
The IUPAC name of (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one (CID 46231265) is (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one.
What is the SMILES notation for (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one?
The canonical SMILES for (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one is COc1ccc(COC[C@@H](C)[C@@H](O)C[C@H]2CCC[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)O2)cc1.
What is the InChIKey of (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one?
The InChIKey is LPDYEVXBRKGTHC-XTNZMOKGSA-N. The full InChI is InChI=1S/C36H58O9/c1-24-12-9-7-8-10-13-29(42-5)14-11-15-31(45-34(39)21-33(38)26(3)36(41)27(4)35(24)40)20-32(37)25(2)22-44-23-28-16-18-30(43-6)19-17-28/h7-10,16-19,24-27,29,31-33,35-38,40-41H,11-15,20-23H2,1-6H3/b9-7+,10-8+/t24-,25+,26+,27-,29+,31+,32-,33+,35+,36-/m0/s1.
What are the key properties of (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one?
(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one has a molecular weight of 634.85 g/mol, XLogP of 4.98, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one is sourced from PubChem (CID 46231265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).