(4Z,6Z,8R,9R,10Z,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate...

General Information

Structure

Molecular Formula

C₃₂H₄₈N₄O₈

Molecular Mass

616.74552

Exact Mass

616.34721452

Charge

InChI

InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1

InChIKey

KUFRQPKVAWMTJO-QSTRRNJOSA-N

Canonic Smiles

CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(C2=O)NC(=O)/C(=C\C=C/[C@H]([C@@H](/C(=C\[C@H]([C@H]1O)C)/C)OC(=O)N)OC)/C

Isomeric Smiles

CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(=C\C=C/[C@@H](OC)[C@H](OC(=O)N)/C(=C\[C@@H](C)[C@H]1O)/C)/C)C2=O

Calculated Properties

JChem

Acid pKa

12.775154

H Acceptors

H Donor

LogD (pH = 5.5)

0.041767485

LogD (pH = 7.4)

1.5928986

Log P

1.8524113

Molar Refractivity

172.3793

Polarizability

64.97228

Polar Surface Area

169.52

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.84

LOG S

-4.47

Solubility (Water)

2.11e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(4Z,6Z,8R,9R,10Z,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

IUPAC Traditional name

@17-dmag

Synonyms

17-Dmag

Names and Identifiers

Registration numbers

PubChem CID

46936572

PubChem SID

46504670160966231

Registration numbers

Properties