(2'R,4S,5'R,6aR,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol|(1S,2S,4S,5...

General Information

Structure

Molecular Formula

C₂₇H₄₃NO₂

Molecular Mass

413.63582

Exact Mass

413.32937962

Charge

InChI

InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21?,22+,23+,24+,25+,26+,27-/m1/s1

InChIKey

KWVISVAMQJWJSZ-VKLHOEOTSA-N

Canonic Smiles

C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@](C1CC2)(C)CC[C@@H](C3)O)C

Isomeric Smiles

[C@@]12([C@H]([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)NC[C@@H](CC1)C)C)C

Calculated Properties

JChem

Acid pKa

18.20429

H Acceptors

H Donor

LogD (pH = 5.5)

1.4317597

LogD (pH = 7.4)

2.4982748

Log P

4.6098776

Molar Refractivity

121.9468

Polarizability

48.692955

Polar Surface Area

41.49

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(2'R,4S,5'R,6aR,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol

IUPAC Traditional name

(1S,2S,4S,5'R,6R,7S,8R,9S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-en-16-ol

IUPAC name

(1S,2S,4S,5'R,6R,7S,8R,9S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-en-16-ol

Names and Identifiers

Registration numbers

PubChem SID

162107758

PubChem CID

12442877

Registration numbers

Properties