L-709,587|(1R,9R,12R,13S,14R,17S,18E,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-1...

General Information

Structure

Molecular Formula

C₅₂H₇₆N₂O₁₃

Molecular Mass

937.16544

Exact Mass

936.5347405

Charge

InChI

InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33+,34+,35+,39-,40-,42-,43-,44-,45-,46+,47+,48-,52-/m1/s1

InChIKey

APSPCHLQXFEUHG-ZOQAXNDZSA-N

Canonic Smiles

CO[C@@H]1C[C@@H](CC[C@H]1Oc1ccc2c(c1)ccn2C)/C=C(/[C@@H]1OC(=O)[C@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@H]([C@H](/C(=C/[C@@H](C(=O)C[C@H]([C@@H]1C)O)CC)/C)O)C)OC)[C@@H](C[C@H]2C)OC)\C

Isomeric Smiles

CC[C@H]1/C=C(\C)/[C@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@H]2OC)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H]([C@@H](C)[C@H](O)CC1=O)/C(=C/[C@@H]1CC[C@@H](Oc2ccc3n(C)ccc3c2)[C@@H](C1)OC)/C

Calculated Properties

JChem

Acid pKa

9.955606

H Acceptors

H Donor

LogD (pH = 5.5)

6.957257

LogD (pH = 7.4)

6.9560666

Log P

6.957272

Molar Refractivity

252.6568

Polarizability

100.544044

Polar Surface Area

192.52

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

4.48

LOG S

-5.31

Solubility (Water)

4.55e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

L-709,587

IUPAC name

(1R,9R,12R,13S,14R,17S,18E,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

IUPAC Traditional name

(1R,9R,12R,13S,14R,17S,18E,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methylindol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

Names and Identifiers

Registration numbers

PubChem SID

16096672146504459

PubChem CID

46936735

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available