CAS 1189131-49-4|Balsaminapentaol A|balsaminapentaol|(3β,4β,7β,9β,10α,23<i>R</i>,24<i>R</i>)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,25-diene-3,7,23,24-tetrol|Balsaminapentaol|(1S,2...

General Information

Structure

Molecular Formula

C₃₀H₅₀O₅

Molecular Mass

490.715

Exact Mass

490.3658247

Charge

InChI

InChI=1S/C30H50O5/c1-17(2)25(35)22(32)14-18(3)19-10-11-30(7)26-23(33)15-21-20(8-9-24(34)28(21,5)16-31)27(26,4)12-13-29(19,30)6/h15,18-20,22-26,31-35H,1,8-14,16H2,2-7H3/t18-,19-,20-,22-,23+,24+,25-,26-,27+,28-,29-,30+/m1/s1

InChIKey

LJWAEAIXBCCHLR-ITWKNSBQSA-N

Canonic Smiles

OC[C@@]1(C)[C@@H](O)CC[C@@H]2C1=C[C@H](O)[C@@H]1[C@@]2(C)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C[C@H]([C@@H](C(=C)C)O)O)C)C

Isomeric Smiles

C[C@H](C[C@@H](O)[C@H](O)C(=C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@](C)(CO)[C@@H](O)CC[C@H]4[C@]3(C)CC[C@]12C

Calculated Properties

JChem

Acid pKa

13.475817

H Acceptors

H Donor

LogD (pH = 5.5)

3.0689206

LogD (pH = 7.4)

3.0689204

Log P

3.0689209

Molar Refractivity

139.829

Polarizability

55.680378

Polar Surface Area

101.15

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Balsaminapentaol A(3β,4β,7β,9β,10α,23R,24R)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,25-diene-3,7,23,24-tetrolBalsaminapentaolCucurbita-5,25-diene-3β,7β,23R,24R,29-pentaol

IUPAC Traditional name

balsaminapentaol

IUPAC name

(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-6-(hydroxymethyl)-1,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

Names and Identifiers

Registration numbers

CHEMBL

Wikipedia Title

CAS Number

Chemspider ID

PubChem SID