(3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one

C34H44O6 — CID 90320409

IUPAC(3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)C[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C
InChIInChI=1S/C34H44O6/c1-6-29-24(2)14-13-19-30(38-22-27-15-9-7-10-16-27)25(3)21-34(5,37)32(35)20-31(26(4)33(36)40-29)39-23-28-17-11-8-12-18-28/h7-12,15-19,25-26,29-32,35,37H,6,20-23H2,1-5H3/b24-19-/t25-,26-,29-,30-,31+,32-,34-/m1/s1
InChIKeyNLWTWHXJHBYPKU-VANNNRSESA-N
MW548.72 g/mol
LogP5.91
Rot. Bonds7

About (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one

(3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one (PubChem CID 90320409) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one.

Molecular Properties

Compound Name(3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one
PubChem CID90320409
Molecular FormulaC34H44O6
Molecular Weight548.72 g/mol
Exact Mass548.31
IUPAC Name(3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)C[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C
InChIInChI=1S/C34H44O6/c1-6-29-24(2)14-13-19-30(38-22-27-15-9-7-10-16-27)25(3)21-34(5,37)32(35)20-31(26(4)33(36)40-29)39-23-28-17-11-8-12-18-28/h7-12,15-19,25-26,29-32,35,37H,6,20-23H2,1-5H3/b24-19-/t25-,26-,29-,30-,31+,32-,34-/m1/s1
InChIKeyNLWTWHXJHBYPKU-VANNNRSESA-N
XLogP5.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-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 (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one?
The IUPAC name of (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one (CID 90320409) is (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one.
What is the SMILES notation for (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one?
The canonical SMILES for (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)C[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C.
What is the InChIKey of (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one?
The InChIKey is NLWTWHXJHBYPKU-VANNNRSESA-N. The full InChI is InChI=1S/C34H44O6/c1-6-29-24(2)14-13-19-30(38-22-27-15-9-7-10-16-27)25(3)21-34(5,37)32(35)20-31(26(4)33(36)40-29)39-23-28-17-11-8-12-18-28/h7-12,15-19,25-26,29-32,35,37H,6,20-23H2,1-5H3/b24-19-/t25-,26-,29-,30-,31+,32-,34-/m1/s1.
What are the key properties of (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one?
(3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one has a molecular weight of 548.72 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one is sourced from PubChem (CID 90320409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).