(3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione

C69H86O11 — CID 161129601

IUPAC(3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)C(C)(C)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C.CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C
InChIInChI=1S/C35H44O5.C34H42O6/c1-7-30-25(2)15-14-20-31(38-23-28-16-10-8-11-17-28)26(3)22-35(5,6)33(36)21-32(27(4)34(37)40-30)39-24-29-18-12-9-13-19-29;1-6-29-24(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/h8-13,16-20,26-27,30-32H,7,21-24H2,1-6H3;7-12,15-19,25-26,29-31,37H,6,20-23H2,1-5H3/b25-20-;24-19-/t26-,27-,30-,31-,32+;25-,26-,29-,30-,31+,34-/m11/s1
InChIKeyULZWHZXVEYBUBL-OADLHPQQSA-N
MW1091.44 g/mol
LogP13.52
Rot. Bonds14

About (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione

(3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione (PubChem CID 161129601) has the molecular formula C69H86O11 and a molecular weight of 1091.44 g/mol. Its IUPAC name is (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione.

Molecular Properties

Compound Name(3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
PubChem CID161129601
Molecular FormulaC69H86O11
Molecular Weight1091.44 g/mol
Exact Mass1090.62
IUPAC Name(3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)C(C)(C)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C.CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C
InChIInChI=1S/C35H44O5.C34H42O6/c1-7-30-25(2)15-14-20-31(38-23-28-16-10-8-11-17-28)26(3)22-35(5,6)33(36)21-32(27(4)34(37)40-30)39-24-29-18-12-9-13-19-29;1-6-29-24(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/h8-13,16-20,26-27,30-32H,7,21-24H2,1-6H3;7-12,15-19,25-26,29-31,37H,6,20-23H2,1-5H3/b25-20-;24-19-/t26-,27-,30-,31-,32+;25-,26-,29-,30-,31+,34-/m11/s1
InChIKeyULZWHZXVEYBUBL-OADLHPQQSA-N
XLogP13.52
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.44
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione with MolForge

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Related Compounds

(3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
CID 90320397
(3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione
CID 163676238
benzyl (1S,2R,6R)-2-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 101343536
dibenzyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
CID 102075379
2,5-Diketo-3,4-diphenyl-3-ethoxyhexanedioic acid
CID 129811874
methyl 2-oxo-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 134864832
methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 134864833
methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate
CID 134864834
tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
CID 135010980
tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
CID 135010982
benzyl (1S,2R,3S,6R)-2-hydroxy-3-methyl-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 135068204
dibenzyl (2R,3R)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
CID 166440343

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione?
The IUPAC name of (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione (CID 161129601) is (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione.
What is the SMILES notation for (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione?
The canonical SMILES for (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)C(C)(C)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C.CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccccc2)C=C=C=C1C.
What is the InChIKey of (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione?
The InChIKey is ULZWHZXVEYBUBL-OADLHPQQSA-N. The full InChI is InChI=1S/C35H44O5.C34H42O6/c1-7-30-25(2)15-14-20-31(38-23-28-16-10-8-11-17-28)26(3)22-35(5,6)33(36)21-32(27(4)34(37)40-30)39-24-29-18-12-9-13-19-29;1-6-29-24(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/h8-13,16-20,26-27,30-32H,7,21-24H2,1-6H3;7-12,15-19,25-26,29-31,37H,6,20-23H2,1-5H3/b25-20-;24-19-/t26-,27-,30-,31-,32+;25-,26-,29-,30-,31+,34-/m11/s1.
What are the key properties of (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione?
(3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione has a molecular weight of 1091.44 g/mol, XLogP of 13.52, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione is sourced from PubChem (CID 161129601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).