(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

C80H146O18 — CID 90925535

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[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@H](C)[C@@H](O)[C@@]1(O)CC.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@]1(O)CC
InChIInChI=1S/C40H74O9.C40H72O9/c2*1-16-30-40(44,17-2)34(42)25(7)32(41)22(4)19-39(14,15)35(49-37-24(6)21(3)18-23(5)45-37)26(8)33(27(9)36(43)47-30)48-31-20-38(12,13)28(10)29(11)46-31/h21-35,37,41-42,44H,16-20H2,1-15H3;21-31,33-35,37,42,44H,16-20H2,1-15H3/t21-,22+,23+,24+,25-,26-,27+,28-,29-,30+,31?,32-,33-,34+,35+,37?,40+;21-,22+,23+,24+,25-,26-,27+,28-,29-,30+,31?,33-,34+,35+,37?,40+/m00/s1
InChIKeyCDZPOWPBXOZIMJ-SGBDUTEHSA-N
MW1396.03 g/mol
LogP14.45
Rot. Bonds12

About (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

(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 (PubChem CID 90925535) has the molecular formula C80H146O18 and a molecular weight of 1396.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90925535
Molecular FormulaC80H146O18
Molecular Weight1396.03 g/mol
Exact Mass1395.05
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[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@H](C)[C@@H](O)[C@@]1(O)CC.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@]1(O)CC
InChIInChI=1S/C40H74O9.C40H72O9/c2*1-16-30-40(44,17-2)34(42)25(7)32(41)22(4)19-39(14,15)35(49-37-24(6)21(3)18-23(5)45-37)26(8)33(27(9)36(43)47-30)48-31-20-38(12,13)28(10)29(11)46-31/h21-35,37,41-42,44H,16-20H2,1-15H3;21-31,33-35,37,42,44H,16-20H2,1-15H3/t21-,22+,23+,24+,25-,26-,27+,28-,29-,30+,31?,32-,33-,34+,35+,37?,40+;21-,22+,23+,24+,25-,26-,27+,28-,29-,30+,31?,33-,34+,35+,37?,40+/m00/s1
InChIKeyCDZPOWPBXOZIMJ-SGBDUTEHSA-N
XLogP14.45
TPSA244.66 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.03
LogP ≤ 514.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze (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 with MolForge

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Related Compounds

[(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,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
(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,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
(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one
CID 59078418
(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
(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 91021586
(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,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
CID 58665227
(3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione
CID 59073468
[6-[[(14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,7,9,11,13-heptamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 59970396
[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 59657248
4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 163042697

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[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@H](C)[C@@H](O)[C@@]1(O)CC.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@]1(O)CC.
What is the InChIKey of (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?
The InChIKey is CDZPOWPBXOZIMJ-SGBDUTEHSA-N. The full InChI is InChI=1S/C40H74O9.C40H72O9/c2*1-16-30-40(44,17-2)34(42)25(7)32(41)22(4)19-39(14,15)35(49-37-24(6)21(3)18-23(5)45-37)26(8)33(27(9)36(43)47-30)48-31-20-38(12,13)28(10)29(11)46-31/h21-35,37,41-42,44H,16-20H2,1-15H3;21-31,33-35,37,42,44H,16-20H2,1-15H3/t21-,22+,23+,24+,25-,26-,27+,28-,29-,30+,31?,32-,33-,34+,35+,37?,40+;21-,22+,23+,24+,25-,26-,27+,28-,29-,30+,31?,33-,34+,35+,37?,40+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 1396.03 g/mol, XLogP of 14.45, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90925535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).