CAS 1189131-51-8|Cucurbita-5,24-diene-3β,7β,23(R),29-tetraol|(3β,4β,7β,9β,10α,23<i>R</i>)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,24-diene-3,7,23-triol|(1S,2S,5S,6S,9S,10R,11S,14R...

General Information

Structure

Molecular Formula

C₃₀H₅₀O₄

Molecular Mass

474.7156

Exact Mass

474.37091008

Charge

InChI

InChI=1S/C30H50O4/c1-18(2)14-20(32)15-19(3)21-10-11-30(7)26-24(33)16-23-22(8-9-25(34)28(23,5)17-31)27(26,4)12-13-29(21,30)6/h14,16,19-22,24-26,31-34H,8-13,15,17H2,1-7H3/t19-,20+,21-,22-,24+,25+,26-,27+,28-,29-,30+/m1/s1

InChIKey

AVFNYXHRDYAHNF-HEVJPHJFSA-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=C(C)C)O)C)C

Isomeric Smiles

C[C@H](C[C@@H](O)C=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

14.435981

H Acceptors

H Donor

LogD (pH = 5.5)

4.085891

LogD (pH = 7.4)

4.085891

Log P

4.085891

Molar Refractivity

139.54

Polarizability

55.064476

Polar Surface Area

80.92

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Cucurbita-5,24-diene-3β,7β,23(R),29-tetraol(3β,4β,7β,9β,10α,23R)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,24-diene-3,7,23-triolBalsaminol A

IUPAC name

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

IUPAC Traditional name

balsaminol A

Names and Identifiers

Registration numbers

CHEMBL

CAS Number

Wikipedia Title

Chemspider ID