CAS 4449-51-8|(1'S,2R,2'R,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadecane]-7',15'-dien-5'-ol|(1...

General Information

Structure

Molecular Formula

C₂₇H₄₁NO₂

Molecular Mass

411.61994

Exact Mass

411.31372956

Charge

InChI

InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17?,19-,20-,21-,23-,24+,25?,26-,27-/m0/s1

InChIKey

QASFUMOKHFSJGL-ACLNMQFHSA-N

Canonic Smiles

O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC2=C(C)[C@]4(CC[C@@H]32)O[C@H]2C(C4C)NC[C@H](C2)C)C1)C

Isomeric Smiles

[C@]12(C(=C3[C@H]([C@H]4[C@@H]([C@@]5(C(=CC4)C[C@H](CC5)O)C)C3)CC2)C)O[C@H]2C(C1C)NC[C@H](C2)C

Calculated Properties

JChem

Acid pKa

18.204288

H Acceptors

H Donor

LogD (pH = 5.5)

0.5760557

LogD (pH = 7.4)

1.2571619

Log P

3.7964666

Molar Refractivity

122.1691

Polarizability

48.454803

Polar Surface Area

41.49

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1'S,2R,2'R,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadecane]-7',15'-dien-5'-ol

IUPAC Traditional name

(1'S,2R,2'R,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadecane]-7',15'-dien-5'-ol

Synonyms

Cyclopamine

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number