(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate|...

General Information

Structure

Molecular Formula

C₃₇H₄₉NO₆

Molecular Mass

603.78806

Exact Mass

603.35598829

Charge

InChI

InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34+,36-/m1/s1

InChIKey

WPVRNXUYVXQXPY-UVJQNAMXSA-N

Canonic Smiles

CC[C@H](C(=O)O[C@H]1C[C@H](C)C=C2[C@@H]1[C@H](CC[C@@H]1C[C@H](O)CC(=O)N1Cc1ccc3c(c1)ccc(c3CO)OC)[C@@H](C=C2)C)C

Isomeric Smiles

CC[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)N3Cc3ccc4c(ccc(OC)c4CO)c3)[C@H]12

Calculated Properties

JChem

Acid pKa

14.61674

H Acceptors

H Donor

LogD (pH = 5.5)

5.1856313

LogD (pH = 7.4)

5.1856313

Log P

5.1856313

Molar Refractivity

174.3708

Polarizability

68.76783

Polar Surface Area

96.3

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

5.51

LOG S

-5.6

Solubility (Water)

1.52e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate

Synonyms

LFA703

IUPAC name

(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate

Names and Identifiers

Registration numbers

PubChem CID

46936832

PubChem SID

46504607160967005

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available