(3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

C31H52O7 — CID 59078311

IUPAC(3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CC
InChIInChI=1S/C31H52O7/c1-12-24-31(35,13-2)16-19(5)25(32)18(4)15-30(10,11)27(22(8)26(33)23(9)28(34)37-24)38-29-21(7)17(3)14-20(6)36-29/h16-18,20-24,27,29,35H,12-15H2,1-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,27+,29?,31-/m0/s1
InChIKeyYYFNTRZVDAFAJK-DVILTDOPSA-N
MW536.75 g/mol
LogP5.66
Rot. Bonds4

About (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 59078311) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

Compound Name(3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID59078311
Molecular FormulaC31H52O7
Molecular Weight536.75 g/mol
Exact Mass536.37
IUPAC Name(3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CC
InChIInChI=1S/C31H52O7/c1-12-24-31(35,13-2)16-19(5)25(32)18(4)15-30(10,11)27(22(8)26(33)23(9)28(34)37-24)38-29-21(7)17(3)14-20(6)36-29/h16-18,20-24,27,29,35H,12-15H2,1-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,27+,29?,31-/m0/s1
InChIKeyYYFNTRZVDAFAJK-DVILTDOPSA-N
XLogP5.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione with MolForge

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Related Compounds

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(3S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
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7,16-Diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
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3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The IUPAC name of (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 59078311) is (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.
What is the SMILES notation for (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The canonical SMILES for (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CC.
What is the InChIKey of (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is YYFNTRZVDAFAJK-DVILTDOPSA-N. The full InChI is InChI=1S/C31H52O7/c1-12-24-31(35,13-2)16-19(5)25(32)18(4)15-30(10,11)27(22(8)26(33)23(9)28(34)37-24)38-29-21(7)17(3)14-20(6)36-29/h16-18,20-24,27,29,35H,12-15H2,1-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,27+,29?,31-/m0/s1.
What are the key properties of (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 536.75 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 59078311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).