[(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

C42H74O10 — CID 59078423

IUPAC[(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
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](C)[C@@]1(O)COC(C)=O
InChIInChI=1S/C42H74O10/c1-17-33-42(46,21-47-32(12)43)29(9)26(6)35(44)23(3)19-41(15,16)37(52-39-25(5)22(2)18-24(4)48-39)27(7)36(28(8)38(45)50-33)51-34-20-40(13,14)30(10)31(11)49-34/h22-31,33-34,36-37,39,46H,17-21H2,1-16H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,33+,34?,36-,37+,39?,42-/m0/s1
InChIKeyPURNHGYGMHZCOI-OHNHLIPHSA-N
MW739.04 g/mol
LogP7.76
Rot. Bonds7

About [(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

[(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 (PubChem CID 59078423) has the molecular formula C42H74O10 and a molecular weight of 739.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59078423
Molecular FormulaC42H74O10
Molecular Weight739.04 g/mol
Exact Mass738.53
IUPAC Name[(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
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](C)[C@@]1(O)COC(C)=O
InChIInChI=1S/C42H74O10/c1-17-33-42(46,21-47-32(12)43)29(9)26(6)35(44)23(3)19-41(15,16)37(52-39-25(5)22(2)18-24(4)48-39)27(7)36(28(8)38(45)50-33)51-34-20-40(13,14)30(10)31(11)49-34/h22-31,33-34,36-37,39,46H,17-21H2,1-16H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,33+,34?,36-,37+,39?,42-/m0/s1
InChIKeyPURNHGYGMHZCOI-OHNHLIPHSA-N
XLogP7.76
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.04
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

(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
(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,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,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
(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
[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,11R,12R,13S,14R)-13-(acetyloxymethyl)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 59657348
(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
N-[2-[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-3,4-dihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,9,11,13-heptamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-[2-(furan-2-yl)phenyl]acetamide;N-[2-[(2R,3S,4R,5R,7R,10R,11S,12S,13R)-3,4-dihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,9,11,13-heptamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide
CID 91312174

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](C)[C@@]1(O)COC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PURNHGYGMHZCOI-OHNHLIPHSA-N. The full InChI is InChI=1S/C42H74O10/c1-17-33-42(46,21-47-32(12)43)29(9)26(6)35(44)23(3)19-41(15,16)37(52-39-25(5)22(2)18-24(4)48-39)27(7)36(28(8)38(45)50-33)51-34-20-40(13,14)30(10)31(11)49-34/h22-31,33-34,36-37,39,46H,17-21H2,1-16H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,33+,34?,36-,37+,39?,42-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 739.04 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59078423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).