N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide|N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-...

General Information

Structure

Molecular Formula

C₃₄H₅₅NO₃

Molecular Mass

525.8054

Exact Mass

525.41819463

Charge

InChI

InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31-,33-,34+/m1/s1

InChIKey

BVVFOLSZMQVDKV-ILEXQBCSSA-N

Canonic Smiles

CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@]1(CC2)C)O)C

Isomeric Smiles

CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@H](O)CC[C@H]3[C@H]12

Calculated Properties

JChem

Acid pKa

10.320843

H Acceptors

H Donor

LogD (pH = 5.5)

8.122265

LogD (pH = 7.4)

8.121756

Log P

8.122273

Molar Refractivity

157.6179

Polarizability

61.99854

Polar Surface Area

60.77

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

7.88

LOG S

-6.57

Solubility (Water)

1.43e-04 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide

IUPAC Traditional name

N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide

Synonyms

N-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-Cyclopenta[a]Phenanthren-7-Yl]-N-Methylundecanamide

Names and Identifiers

Registration numbers

PubChem SID

16096693946506133

PubChem CID

46936808

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available