CAS 25333-77-1|Acetorphine|(14S,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-yl acetate|acetorphi...

General Information

Structure

Molecular Formula

C₂₇H₃₅NO₅

Molecular Mass

453.5705

Exact Mass

453.25152323

Charge

InChI

InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1

InChIKey

LFYBMMHFJIAKFE-XRACTLHESA-N

Canonic Smiles

CCC[C@]([C@H]1CC23C=CC1(OC)[C@@H]1C43CCN(C2Cc2c4c(O1)c(cc2)OC(=O)C)C)(O)C

Isomeric Smiles

O1[C@H]2C34C5(C(N(CC3)C)Cc3c4c1c(OC(=O)C)cc3)C[C@@H](C2(OC)C=C5)[C@](O)(CCC)C

Calculated Properties

JChem

Acid pKa

14.683273

H Acceptors

H Donor

LogD (pH = 5.5)

-0.52695745

LogD (pH = 7.4)

1.0808058

Log P

2.6579092

Molar Refractivity

125.6657

Polarizability

49.22155

Polar Surface Area

68.23

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.59

LOG S

-4.36

Solubility (Water)

1.97e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Acetorphine

IUPAC name

(14S,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-yl acetate

IUPAC Traditional name

acetorphine

Names and Identifiers

Registration numbers

CAS Number

25333-77-1

PubChem CID

62795

PubChem SID

46506577160964728

Registration numbers

Properties