CAS 20562-02-1|(2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0<sup>2</sup>,<sup>1</sup...

General Information

Structure

Molecular Formula

C₄₅H₇₃NO₁₅

Molecular Mass

868.05882

Exact Mass

867.49802064

Charge

InChI

InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1

InChIKey

ZGVSETXHNHBTRK-WWELWOLRSA-N

Canonic Smiles

OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

Isomeric Smiles

C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)N2C1

Calculated Properties

JChem

Acid pKa

12.220431

H Acceptors

H Donor

LogD (pH = 5.5)

-2.8843036

LogD (pH = 7.4)

-2.8725855

Log P

-0.43480128

Molar Refractivity

216.5536

Polarizability

88.27578

Polar Surface Area

240.69

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

IUPAC Traditional name