Senegenin

C₃₀H₄₅ClO₆CAS 2469-34-3537.13 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Carboxylic acid

Properties

Molecular formula: C₃₀H₄₅ClO₆
Molar mass: 537.13 g/mol
Exact mass: 536.2905 Da
Melting point: 290–292 °C
logP: 5.49Crippen estimate
Polar surface area: 115.1 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 3
Stereocentres: S, S, R, R, S, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number

2469-34-3

SMILES

CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1

InChIKey

CWHJIJJSDGEHNS-MYLFLSLOSA-N

InChI

InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2,3-dihydroxy-, (2β,3β,4α,12α)-
27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2β,3β-dihydroxy-
(2β,3β,4α,12α)-12-(Chloromethyl)-2,3-dihydroxy-27-norolean-13-ene-23,28-dioic acid
12-(Chloromethyl)-2β,3β-dihydroxy-27-norolean-13-ene-23,28-dioic acid
Tenuigenin

Work with Senegenin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(2β,3β,4α)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid1260-04-472 % similar Maslinic acid4373-41-544 % similar Arjunolic acid465-00-943 % similar Tenuifolin20183-47-537 % similar Alpha-boswellic acid471-66-934 % similar Oleanolic acid508-02-134 % similar Hederagenin465-99-633 % similar Phytolaccagenin1802-12-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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