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

C31H54O7 — CID 59078402

IUPAC(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](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/C31H54O7/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/h16-18,20-24,26-27,29,33,35H,12-15H2,1-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,26-,27+,29?,31-/m0/s1
InChIKeyXCQQLVAOTFDQQO-BTXOPONSSA-N
MW538.77 g/mol
LogP5.46
Rot. Bonds4

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

(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 59078402) has the molecular formula C31H54O7 and a molecular weight of 538.77 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
PubChem CID59078402
Molecular FormulaC31H54O7
Molecular Weight538.77 g/mol
Exact Mass538.39
IUPAC Name(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](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/C31H54O7/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/h16-18,20-24,26-27,29,33,35H,12-15H2,1-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,26-,27+,29?,31-/m0/s1
InChIKeyXCQQLVAOTFDQQO-BTXOPONSSA-N
XLogP5.46
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 162117769
(3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-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 158334518
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-13,14-diethyl-12,13-dihydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-13,14-diethyl-10,12,13-trihydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 90925535
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 59073470
[(2R,3R,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3-hydroxy-4,5,7,9,9,11,13-heptamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-3-yl]methyl acetate
CID 59078423
[(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 90881632
[(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate
CID 90991041
(3R,4S,5S,6R,7S,9S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-10-methylimino-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 58665216
(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 170793096
(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 90707454
(14R)-6-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-methoxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 59965172
(3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 165358872

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (CID 59078402) is (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](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,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The InChIKey is XCQQLVAOTFDQQO-BTXOPONSSA-N. The full InChI is InChI=1S/C31H54O7/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/h16-18,20-24,26-27,29,33,35H,12-15H2,1-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,26-,27+,29?,31-/m0/s1.
What are the key properties of (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 538.77 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 59078402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).