(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione

C23H40O6 — CID 142203936

IUPAC(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)C[C@@H](C)C2OC(C)(C)O[C@@H](C1=O)[C@H]2C
InChIInChI=1S/C23H40O6/c1-9-17-19(25)21-16(6)20(28-23(7,8)29-21)14(4)11-12(2)10-13(3)18(24)15(5)22(26)27-17/h12-18,20-21,24H,9-11H2,1-8H3/t12?,13?,14-,15?,16+,17?,18?,20?,21-/m1/s1
InChIKeyBRYQKKAASUEKKW-YXPROISUSA-N
MW412.57 g/mol
LogP3.73
Rot. Bonds1

About (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione

(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione (PubChem CID 142203936) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione.

Molecular Properties

Compound Name(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione
PubChem CID142203936
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)C[C@@H](C)C2OC(C)(C)O[C@@H](C1=O)[C@H]2C
InChIInChI=1S/C23H40O6/c1-9-17-19(25)21-16(6)20(28-23(7,8)29-21)14(4)11-12(2)10-13(3)18(24)15(5)22(26)27-17/h12-18,20-21,24H,9-11H2,1-8H3/t12?,13?,14-,15?,16+,17?,18?,20?,21-/m1/s1
InChIKeyBRYQKKAASUEKKW-YXPROISUSA-N
XLogP3.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione with MolForge

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Related Compounds

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CID 11134884
(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
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5-ethyl-3-methyloxolane-2,4-dione
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(3aR,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 102136876
(6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58369294
4,6-dihydroxy-3,5,7,9,11,12-hexamethyl-oxacyclododecane-2,10-dione
CID 23397910
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6441955
(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
CID 70887250
[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 159722068
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
16-ethyl-4,6,7,14-tetrahydroxy-3,5,7,9,11,13,15-heptamethyl-oxacyclohexadecane-2,12-dione
CID 101197490
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860

Frequently Asked Questions

What is the IUPAC name of (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione?
The IUPAC name of (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione (CID 142203936) is (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione.
What is the SMILES notation for (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione?
The canonical SMILES for (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione is CCC1OC(=O)C(C)C(O)C(C)CC(C)C[C@@H](C)C2OC(C)(C)O[C@@H](C1=O)[C@H]2C.
What is the InChIKey of (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione?
The InChIKey is BRYQKKAASUEKKW-YXPROISUSA-N. The full InChI is InChI=1S/C23H40O6/c1-9-17-19(25)21-16(6)20(28-23(7,8)29-21)14(4)11-12(2)10-13(3)18(24)15(5)22(26)27-17/h12-18,20-21,24H,9-11H2,1-8H3/t12?,13?,14-,15?,16+,17?,18?,20?,21-/m1/s1.
What are the key properties of (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione?
(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione has a molecular weight of 412.57 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione is sourced from PubChem (CID 142203936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).